(1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[(5-tert-butyl-2-fluorophenyl)methylamino]-1-oxothian-4-ol

C27H35F5N2O4S — CID 66649578

IUPAC(1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[(5-tert-butyl-2-fluorophenyl)methylamino]-1-oxothian-4-ol
SMILESCOC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H](NCc3cc(C(C)(C)C)ccc3F)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIInChI=1S/C27H35F5N2O4S/c1-26(2,3)18-5-6-19(28)16(10-18)11-34-21-14-39(36)13-17(25(21)35)7-15-8-20(29)24(33)22(9-15)38-23(12-37-4)27(30,31)32/h5-6,8-10,17,21,23,25,34-35H,7,11-14,33H2,1-4H3/t17-,21+,23-,25+,39-/m1/s1
InChIKeyPZJIORSTWTVMPM-UZRFBLNJSA-N
MW578.64 g/mol
LogP4.24
Rot. Bonds9

About (1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[(5-tert-butyl-2-fluorophenyl)methylamino]-1-oxothian-4-ol

(1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[(5-tert-butyl-2-fluorophenyl)methylamino]-1-oxothian-4-ol (PubChem CID 66649578) has the molecular formula C27H35F5N2O4S and a molecular weight of 578.64 g/mol. Its IUPAC name is (1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[(5-tert-butyl-2-fluorophenyl)methylamino]-1-oxothian-4-ol.

Molecular Properties

Compound Name(1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[(5-tert-butyl-2-fluorophenyl)methylamino]-1-oxothian-4-ol
PubChem CID66649578
Molecular FormulaC27H35F5N2O4S
Molecular Weight578.64 g/mol
Exact Mass578.22
IUPAC Name(1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[(5-tert-butyl-2-fluorophenyl)methylamino]-1-oxothian-4-ol
SMILESCOC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H](NCc3cc(C(C)(C)C)ccc3F)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIInChI=1S/C27H35F5N2O4S/c1-26(2,3)18-5-6-19(28)16(10-18)11-34-21-14-39(36)13-17(25(21)35)7-15-8-20(29)24(33)22(9-15)38-23(12-37-4)27(30,31)32/h5-6,8-10,17,21,23,25,34-35H,7,11-14,33H2,1-4H3/t17-,21+,23-,25+,39-/m1/s1
InChIKeyPZJIORSTWTVMPM-UZRFBLNJSA-N
XLogP4.24
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.64
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[(5-tert-butyl-2-fluorophenyl)methylamino]-1-oxothian-4-ol with MolForge

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Related Compounds

(1r,3s,4s,5r)-3-(4-Amino-3-Fluoro-5-{[(2r)-1,1,1-Trifluoro-3-Methoxypropan-2-Yl]oxy}benzyl)-5-[(3-Tert-Butylbenzyl)amino]tetrahydro-2h-Thiopyran-4-Ol 1-Oxide
CID 51003469
(3s,4s,5r)-3-(4-Amino-3-{[(2r)-3-Ethoxy-1,1,1-Trifluoropropan-2-Yl]oxy}-5-Fluorobenzyl)-5-[(3-Tert-Butylbenzyl)amino]tetrahydro-2h-Thiopyran-4-Ol 1,1-Dioxide
CID 44625397
(1r,3s,4s,5r)-3-{4-Amino-3-Fluoro-5-[(1,1,1,3,3,3-Hexafluoropropan-2-Yl)oxy]benzyl}-5-[(3-Tert-Butylbenzyl)amino]tetrahydro-2h-Thiopyran-4-Ol 1-Oxide
CID 71664591
(1s,3s,4s,5r)-3-{4-Amino-3-Fluoro-5-[(1,1,1,3,3,3-Hexafluoropropan-2-Yl)oxy]benzyl}-5-[(3-Tert-Butylbenzyl)amino]tetrahydro-2h-Thiopyran-4-Ol 1-Oxide
CID 71664592
(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(2-methoxyethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 44624237
(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(oxetan-3-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 44624238
CID 44624240
CID 44624240
CID 44625099
CID 44625099
CID 66649674
CID 66649674
CID 72191977
CID 72191977
(3S,4S,5R)-3-[(4-amino-3-fluoro-5-propoxyphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 25195988
(3S,4S,5R)-3-[(4-amino-3-cyclobutyloxy-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 25196089

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[(5-tert-butyl-2-fluorophenyl)methylamino]-1-oxothian-4-ol?
The IUPAC name of (1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[(5-tert-butyl-2-fluorophenyl)methylamino]-1-oxothian-4-ol (CID 66649578) is (1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[(5-tert-butyl-2-fluorophenyl)methylamino]-1-oxothian-4-ol.
What is the SMILES notation for (1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[(5-tert-butyl-2-fluorophenyl)methylamino]-1-oxothian-4-ol?
The canonical SMILES for (1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[(5-tert-butyl-2-fluorophenyl)methylamino]-1-oxothian-4-ol is COC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H](NCc3cc(C(C)(C)C)ccc3F)[C@H]2O)cc(F)c1N)C(F)(F)F.
What is the InChIKey of (1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[(5-tert-butyl-2-fluorophenyl)methylamino]-1-oxothian-4-ol?
The InChIKey is PZJIORSTWTVMPM-UZRFBLNJSA-N. The full InChI is InChI=1S/C27H35F5N2O4S/c1-26(2,3)18-5-6-19(28)16(10-18)11-34-21-14-39(36)13-17(25(21)35)7-15-8-20(29)24(33)22(9-15)38-23(12-37-4)27(30,31)32/h5-6,8-10,17,21,23,25,34-35H,7,11-14,33H2,1-4H3/t17-,21+,23-,25+,39-/m1/s1.
What are the key properties of (1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[(5-tert-butyl-2-fluorophenyl)methylamino]-1-oxothian-4-ol?
(1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[(5-tert-butyl-2-fluorophenyl)methylamino]-1-oxothian-4-ol has a molecular weight of 578.64 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[(5-tert-butyl-2-fluorophenyl)methylamino]-1-oxothian-4-ol is sourced from PubChem (CID 66649578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).