(4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine;2-[(4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone;[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]methanol;1-[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroethanol;tert-butyl N-[(4S,5R)-3-(2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamate;4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one

C136H155F23N8O24S — CID 157420885

IUPAC(4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine;2-[(4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone;[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]methanol;1-[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroethanol;tert-butyl N-[(4S,5R)-3-(2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamate;4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one
SMILESC[C@H]1OCC(CC(=S)CC(=O)c2ccccc2)(c2ccccc2F)[C@@H]1C(O)C(F)(F)F.C[C@H]1OCC(N)(c2ccccc2F)[C@@H]1C(O)C(F)(F)F.C[C@H]1OCC(N)(c2ccccc2F)[C@@H]1CO.C[C@H]1OCC(NC(=O)OC(C)(C)C)(c2ccccc2F)[C@@H]1C(O)C(F)(F)F.C[C@H]1OCC(NC(=O)OC(C)(C)C)(c2ccccc2F)[C@@H]1C=O.C[C@H]1OCC(NC(=O)OC(C)(C)C)(c2ccccc2F)[C@@H]1CO.C[C@H]1OCC2(c3ccccc3F)N=C(CC(=O)c3ccccc3)O[C@H](C(F)(F)F)[C@H]12.C[C@H]1OCC2(c3ccccc3F)N=C(N)O[C@H](C(F)(F)F)[C@H]12
InChIInChI=1S/C23H22F4O3S.C22H19F4NO3.C18H23F4NO4.C17H24FNO4.C17H22FNO4.C14H14F4N2O2.C13H15F4NO2.C12H16FNO2/c1-14-20(21(29)23(25,26)27)22(13-30-14,17-9-5-6-10-18(17)24)12-16(31)11-19(28)15-7-3-2-4-8-15;1-13-19-20(22(24,25)26)30-18(11-17(28)14-7-3-2-4-8-14)27-21(19,12-29-13)15-9-5-6-10-16(15)23;1-10-13(14(24)18(20,21)22)17(9-26-10,11-7-5-6-8-12(11)19)23-15(25)27-16(2,3)4;2*1-11-13(9-20)17(10-22-11,12-7-5-6-8-14(12)18)19-15(21)23-16(2,3)4;1-7-10-11(14(16,17)18)22-12(19)20-13(10,6-21-7)8-4-2-3-5-9(8)15;1-7-10(11(19)13(15,16)17)12(18,6-20-7)8-4-2-3-5-9(8)14;1-8-10(6-15)12(14,7-16-8)9-4-2-3-5-11(9)13/h2-10,14,20-21,29H,11-13H2,1H3;2-10,13,19-20H,11-12H2,1H3;5-8,10,13-14,24H,9H2,1-4H3,(H,23,25);5-8,11,13,20H,9-10H2,1-4H3,(H,19,21);5-9,11,13H,10H2,1-4H3,(H,19,21);2-5,7,10-11H,6H2,1H3,(H2,19,20);2-5,7,10-11,19H,6,18H2,1H3;2-5,8,10,15H,6-7,14H2,1H3/t14-,20+,21?,22?;13-,19+,20+,21?;10-,13+,14?,17?;2*11-,13-,17?;7-,10+,11+,13?;7-,10+,11?,12?;8-,10-,12?/m11111111/s1
InChIKeyBPJSTZLHNZRSTG-VWCYEGEBSA-N
MW2754.79 g/mol
LogP23.88
Rot. Bonds25

About (4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine;2-[(4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone;[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]methanol;1-[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroethanol;tert-butyl N-[(4S,5R)-3-(2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamate;4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one

(4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine;2-[(4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone;[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]methanol;1-[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroethanol;tert-butyl N-[(4S,5R)-3-(2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamate;4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one (PubChem CID 157420885) has the molecular formula C136H155F23N8O24S and a molecular weight of 2754.79 g/mol. Its IUPAC name is (4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine;2-[(4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone;[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]methanol;1-[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroethanol;tert-butyl N-[(4S,5R)-3-(2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamate;4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one.

Molecular Properties

Compound Name(4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine;2-[(4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone;[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]methanol;1-[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroethanol;tert-butyl N-[(4S,5R)-3-(2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamate;4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one
PubChem CID157420885
Molecular FormulaC136H155F23N8O24S
Molecular Weight2754.79 g/mol
Exact Mass2753.05
IUPAC Name(4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine;2-[(4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone;[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]methanol;1-[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroethanol;tert-butyl N-[(4S,5R)-3-(2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamate;4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one
SMILESC[C@H]1OCC(CC(=S)CC(=O)c2ccccc2)(c2ccccc2F)[C@@H]1C(O)C(F)(F)F.C[C@H]1OCC(N)(c2ccccc2F)[C@@H]1C(O)C(F)(F)F.C[C@H]1OCC(N)(c2ccccc2F)[C@@H]1CO.C[C@H]1OCC(NC(=O)OC(C)(C)C)(c2ccccc2F)[C@@H]1C(O)C(F)(F)F.C[C@H]1OCC(NC(=O)OC(C)(C)C)(c2ccccc2F)[C@@H]1C=O.C[C@H]1OCC(NC(=O)OC(C)(C)C)(c2ccccc2F)[C@@H]1CO.C[C@H]1OCC2(c3ccccc3F)N=C(CC(=O)c3ccccc3)O[C@H](C(F)(F)F)[C@H]12.C[C@H]1OCC2(c3ccccc3F)N=C(N)O[C@H](C(F)(F)F)[C@H]12
InChIInChI=1S/C23H22F4O3S.C22H19F4NO3.C18H23F4NO4.C17H24FNO4.C17H22FNO4.C14H14F4N2O2.C13H15F4NO2.C12H16FNO2/c1-14-20(21(29)23(25,26)27)22(13-30-14,17-9-5-6-10-18(17)24)12-16(31)11-19(28)15-7-3-2-4-8-15;1-13-19-20(22(24,25)26)30-18(11-17(28)14-7-3-2-4-8-14)27-21(19,12-29-13)15-9-5-6-10-16(15)23;1-10-13(14(24)18(20,21)22)17(9-26-10,11-7-5-6-8-12(11)19)23-15(25)27-16(2,3)4;2*1-11-13(9-20)17(10-22-11,12-7-5-6-8-14(12)18)19-15(21)23-16(2,3)4;1-7-10-11(14(16,17)18)22-12(19)20-13(10,6-21-7)8-4-2-3-5-9(8)15;1-7-10(11(19)13(15,16)17)12(18,6-20-7)8-4-2-3-5-9(8)14;1-8-10(6-15)12(14,7-16-8)9-4-2-3-5-11(9)13/h2-10,14,20-21,29H,11-13H2,1H3;2-10,13,19-20H,11-12H2,1H3;5-8,10,13-14,24H,9H2,1-4H3,(H,23,25);5-8,11,13,20H,9-10H2,1-4H3,(H,19,21);5-9,11,13H,10H2,1-4H3,(H,19,21);2-5,7,10-11H,6H2,1H3,(H2,19,20);2-5,7,10-11,19H,6,18H2,1H3;2-5,8,10,15H,6-7,14H2,1H3/t14-,20+,21?,22?;13-,19+,20+,21?;10-,13+,14?,17?;2*11-,13-,17?;7-,10+,11+,13?;7-,10+,11?,12?;8-,10-,12?/m11111111/s1
InChIKeyBPJSTZLHNZRSTG-VWCYEGEBSA-N
XLogP23.88
TPSA462.43 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds25
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002754.79
LogP ≤ 523.88
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine;2-[(4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone;[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]methanol;1-[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroethanol;tert-butyl N-[(4S,5R)-3-(2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamate;4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one with MolForge

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Related Compounds

4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one
CID 157420887
tert-butyl N-[(3S,4R)-3-(2-fluorophenyl)-5-(2-fluoropropan-2-yl)-4-(hydroxymethyl)oxolan-3-yl]carbamate
CID 146414586
N-[[(3S,4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamoyl]-N-sulfanylbenzamide
CID 88851579
benzyl N-[(3S,4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-(trifluoromethyl)oxolan-3-yl]carbamate
CID 146414629
[(3R,4S)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]methanol
CID 67477643
tert-butyl 2-[(3R,4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]acetate
CID 146693388
tert-butyl N-[(3S,4S)-3-(5-bromo-2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate
CID 142342188
tert-butyl N-[(3R)-3-(2-fluorophenyl)-4-formyloxolan-3-yl]carbamate
CID 89095567
2,2,2-trifluoro-N-[(3S,4S,5S)-3-(2-fluorophenyl)-4-formyl-5-(trifluoromethyl)oxolan-3-yl]acetamide
CID 142342206
tert-butyl N-[3-(2-fluorophenyl)-2-(hydroxymethyl)oxolan-3-yl]carbamate
CID 123503742
tert-butyl N-[3-(2-fluorophenyl)-4-(hydroxymethyl)oxolan-3-yl]carbamate
CID 77467008
tert-butyl N-[(4aS,7aS)-4a-(2-fluorophenyl)-7-(hydroxymethyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate
CID 118553306

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine;2-[(4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone;[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]methanol;1-[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroethanol;tert-butyl N-[(4S,5R)-3-(2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamate;4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one?
The IUPAC name of (4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine;2-[(4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone;[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]methanol;1-[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroethanol;tert-butyl N-[(4S,5R)-3-(2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamate;4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one (CID 157420885) is (4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine;2-[(4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone;[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]methanol;1-[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroethanol;tert-butyl N-[(4S,5R)-3-(2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamate;4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one.
What is the SMILES notation for (4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine;2-[(4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone;[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]methanol;1-[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroethanol;tert-butyl N-[(4S,5R)-3-(2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamate;4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one?
The canonical SMILES for (4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine;2-[(4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone;[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]methanol;1-[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroethanol;tert-butyl N-[(4S,5R)-3-(2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamate;4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one is C[C@H]1OCC(CC(=S)CC(=O)c2ccccc2)(c2ccccc2F)[C@@H]1C(O)C(F)(F)F.C[C@H]1OCC(N)(c2ccccc2F)[C@@H]1C(O)C(F)(F)F.C[C@H]1OCC(N)(c2ccccc2F)[C@@H]1CO.C[C@H]1OCC(NC(=O)OC(C)(C)C)(c2ccccc2F)[C@@H]1C(O)C(F)(F)F.C[C@H]1OCC(NC(=O)OC(C)(C)C)(c2ccccc2F)[C@@H]1C=O.C[C@H]1OCC(NC(=O)OC(C)(C)C)(c2ccccc2F)[C@@H]1CO.C[C@H]1OCC2(c3ccccc3F)N=C(CC(=O)c3ccccc3)O[C@H](C(F)(F)F)[C@H]12.C[C@H]1OCC2(c3ccccc3F)N=C(N)O[C@H](C(F)(F)F)[C@H]12.
What is the InChIKey of (4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine;2-[(4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone;[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]methanol;1-[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroethanol;tert-butyl N-[(4S,5R)-3-(2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamate;4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one?
The InChIKey is BPJSTZLHNZRSTG-VWCYEGEBSA-N. The full InChI is InChI=1S/C23H22F4O3S.C22H19F4NO3.C18H23F4NO4.C17H24FNO4.C17H22FNO4.C14H14F4N2O2.C13H15F4NO2.C12H16FNO2/c1-14-20(21(29)23(25,26)27)22(13-30-14,17-9-5-6-10-18(17)24)12-16(31)11-19(28)15-7-3-2-4-8-15;1-13-19-20(22(24,25)26)30-18(11-17(28)14-7-3-2-4-8-14)27-21(19,12-29-13)15-9-5-6-10-16(15)23;1-10-13(14(24)18(20,21)22)17(9-26-10,11-7-5-6-8-12(11)19)23-15(25)27-16(2,3)4;2*1-11-13(9-20)17(10-22-11,12-7-5-6-8-14(12)18)19-15(21)23-16(2,3)4;1-7-10-11(14(16,17)18)22-12(19)20-13(10,6-21-7)8-4-2-3-5-9(8)15;1-7-10(11(19)13(15,16)17)12(18,6-20-7)8-4-2-3-5-9(8)14;1-8-10(6-15)12(14,7-16-8)9-4-2-3-5-11(9)13/h2-10,14,20-21,29H,11-13H2,1H3;2-10,13,19-20H,11-12H2,1H3;5-8,10,13-14,24H,9H2,1-4H3,(H,23,25);5-8,11,13,20H,9-10H2,1-4H3,(H,19,21);5-9,11,13H,10H2,1-4H3,(H,19,21);2-5,7,10-11H,6H2,1H3,(H2,19,20);2-5,7,10-11,19H,6,18H2,1H3;2-5,8,10,15H,6-7,14H2,1H3/t14-,20+,21?,22?;13-,19+,20+,21?;10-,13+,14?,17?;2*11-,13-,17?;7-,10+,11+,13?;7-,10+,11?,12?;8-,10-,12?/m11111111/s1.
What are the key properties of (4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine;2-[(4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone;[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]methanol;1-[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroethanol;tert-butyl N-[(4S,5R)-3-(2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamate;4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one?
(4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine;2-[(4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone;[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]methanol;1-[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroethanol;tert-butyl N-[(4S,5R)-3-(2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamate;4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one has a molecular weight of 2754.79 g/mol, XLogP of 23.88, 25 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine;2-[(4S,4aS,5R)-7a-(2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]-1-phenylethanone;[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]methanol;1-[(2R,3R)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroethanol;tert-butyl N-[(4S,5R)-3-(2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]carbamate;tert-butyl N-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]carbamate;4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one is sourced from PubChem (CID 157420885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).