(2R,3S)-3-amino-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;methane;[3-(trifluoromethyl)phenyl]methanamine

C66H87F9N6O7 — CID 159683449

IUPAC(2R,3S)-3-amino-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;methane;[3-(trifluoromethyl)phenyl]methanamine
SMILESC.C.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(F)(F)F)c1.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H]1CO1.NCc1cccc(C(F)(F)F)c1.N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H29F3N2O3.C18H21F3N2O.C15H21NO3.C8H8F3N.2CH4/c1-22(2,3)31-21(30)28-19(13-16-8-5-4-6-9-16)20(29)15-27-14-17-10-7-11-18(12-17)23(24,25)26;19-18(20,21)15-8-4-7-14(9-15)11-23-12-17(24)16(22)10-13-5-2-1-3-6-13;1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11;9-8(10,11)7-3-1-2-6(4-7)5-12;;/h4-12,19-20,27,29H,13-15H2,1-3H3,(H,28,30);1-9,16-17,23-24H,10-12,22H2;4-8,12-13H,9-10H2,1-3H3,(H,16,17);1-4H,5,12H2;2*1H4/t19-,20+;16-,17+;12-,13+;;;/m000.../s1
InChIKeyMVMIJMSZARALPS-HEZXSJRFSA-N
MW1247.44 g/mol
LogP12.98
Rot. Bonds20

About (2R,3S)-3-amino-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;methane;[3-(trifluoromethyl)phenyl]methanamine

(2R,3S)-3-amino-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;methane;[3-(trifluoromethyl)phenyl]methanamine (PubChem CID 159683449) has the molecular formula C66H87F9N6O7 and a molecular weight of 1247.44 g/mol. Its IUPAC name is (2R,3S)-3-amino-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;methane;[3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name(2R,3S)-3-amino-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;methane;[3-(trifluoromethyl)phenyl]methanamine
PubChem CID159683449
Molecular FormulaC66H87F9N6O7
Molecular Weight1247.44 g/mol
Exact Mass1246.65
IUPAC Name(2R,3S)-3-amino-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;methane;[3-(trifluoromethyl)phenyl]methanamine
SMILESC.C.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(F)(F)F)c1.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H]1CO1.NCc1cccc(C(F)(F)F)c1.N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H29F3N2O3.C18H21F3N2O.C15H21NO3.C8H8F3N.2CH4/c1-22(2,3)31-21(30)28-19(13-16-8-5-4-6-9-16)20(29)15-27-14-17-10-7-11-18(12-17)23(24,25)26;19-18(20,21)15-8-4-7-14(9-15)11-23-12-17(24)16(22)10-13-5-2-1-3-6-13;1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11;9-8(10,11)7-3-1-2-6(4-7)5-12;;/h4-12,19-20,27,29H,13-15H2,1-3H3,(H,28,30);1-9,16-17,23-24H,10-12,22H2;4-8,12-13H,9-10H2,1-3H3,(H,16,17);1-4H,5,12H2;2*1H4/t19-,20+;16-,17+;12-,13+;;;/m000.../s1
InChIKeyMVMIJMSZARALPS-HEZXSJRFSA-N
XLogP12.98
TPSA205.75 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001247.44
LogP ≤ 512.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R,3S)-3-amino-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;methane;[3-(trifluoromethyl)phenyl]methanamine with MolForge

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Related Compounds

3-amino-1-(methylamino)-4-phenylbutan-2-ol;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;methane
CID 159011761
tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 157457413
tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 160649461
tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 53216973
tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 89063581
tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate
CID 86644019
(2R,3S)-3-amino-1-[(3-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol
CID 59569831
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662262
tert-butyl N-[3-hydroxy-1-phenyl-4-[[3-(2-trimethylsilylethynyl)phenyl]methylamino]butan-2-yl]carbamate
CID 68958578
tert-butyl N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylmethylamino)-1-phenylbutan-2-yl]carbamate
CID 69428367
tert-butyl N-[3-hydroxy-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
CID 59167048
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;methane;[3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of (2R,3S)-3-amino-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;methane;[3-(trifluoromethyl)phenyl]methanamine (CID 159683449) is (2R,3S)-3-amino-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;methane;[3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for (2R,3S)-3-amino-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;methane;[3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for (2R,3S)-3-amino-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;methane;[3-(trifluoromethyl)phenyl]methanamine is C.C.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(F)(F)F)c1.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H]1CO1.NCc1cccc(C(F)(F)F)c1.N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2R,3S)-3-amino-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;methane;[3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is MVMIJMSZARALPS-HEZXSJRFSA-N. The full InChI is InChI=1S/C23H29F3N2O3.C18H21F3N2O.C15H21NO3.C8H8F3N.2CH4/c1-22(2,3)31-21(30)28-19(13-16-8-5-4-6-9-16)20(29)15-27-14-17-10-7-11-18(12-17)23(24,25)26;19-18(20,21)15-8-4-7-14(9-15)11-23-12-17(24)16(22)10-13-5-2-1-3-6-13;1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11;9-8(10,11)7-3-1-2-6(4-7)5-12;;/h4-12,19-20,27,29H,13-15H2,1-3H3,(H,28,30);1-9,16-17,23-24H,10-12,22H2;4-8,12-13H,9-10H2,1-3H3,(H,16,17);1-4H,5,12H2;2*1H4/t19-,20+;16-,17+;12-,13+;;;/m000.../s1.
What are the key properties of (2R,3S)-3-amino-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;methane;[3-(trifluoromethyl)phenyl]methanamine?
(2R,3S)-3-amino-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;methane;[3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 1247.44 g/mol, XLogP of 12.98, 20 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;methane;[3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 159683449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).