(1S)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(1R)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;(4R)-4-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;2-(6-fluoro-3H-inden-1-yl)acetic acid

C78H64Cl3F8N5O7S — CID 159735129

About (1S)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(1R)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;(4R)-4-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;2-(6-fluoro-3H-inden-1-yl)acetic acid

(1S)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(1R)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;(4R)-4-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;2-(6-fluoro-3H-inden-1-yl)acetic acid (PubChem CID 159735129) has the molecular formula C78H64Cl3F8N5O7S and a molecular weight of 1473.81 g/mol. Its IUPAC name is (1S)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(1R)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;(4R)-4-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;2-(6-fluoro-3H-inden-1-yl)acetic acid.

Molecular Properties

• Compound Name: (1S)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(1R)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;(4R)-4-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;2-(6-fluoro-3H-inden-1-yl)acetic acid
• PubChem CID: 159735129
• Molecular Formula: C78H64Cl3F8N5O7S
• Molecular Weight: 1473.81 g/mol
• Exact Mass: 1471.35
• IUPAC Name: (1S)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(1R)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;(4R)-4-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;2-(6-fluoro-3H-inden-1-yl)acetic acid
• SMILES: CC(C)(C)[S@](=O)N[C@H](Cc1cc(F)cc(F)c1)c1nocc1-c1ccc(Cl)cc1.N[C@@H](Cc1cc(F)cc(F)c1)c1nocc1-c1ccc(Cl)cc1.O=C(CC1=CCc2ccc(F)cc21)C[C@@H](Cc1cc(F)cc(F)c1)c1nocc1-c1ccc(Cl)cc1.O=C(O)CC1=CCc2ccc(F)cc21
• InChI: InChI=1S/C29H21ClF3NO2.C21H21ClF2N2O2S.C17H13ClF2N2O.C11H9FO2/c30-22-6-3-19(4-7-22)28-16-36-34-29(28)21(9-17-10-24(32)14-25(33)11-17)13-26(35)12-20-2-1-18-5-8-23(31)15-27(18)20;1-21(2,3)29(27)26-19(10-13-8-16(23)11-17(24)9-13)20-18(12-28-25-20)14-4-6-15(22)7-5-14;18-12-3-1-11(2-4-12)15-9-23-22-17(15)16(21)7-10-5-13(19)8-14(20)6-10;12-9-4-3-7-1-2-8(5-11(13)14)10(7)6-9/h2-8,10-11,14-16,21H,1,9,12-13H2;4-9,11-12,19,26H,10H2,1-3H3;1-6,8-9,16H,7,21H2;2-4,6H,1,5H2,(H,13,14)/t21-;19-,29+;16-;/m110./s1
• InChIKey: NBSVTGAXUMXJQU-BLIUIZMBSA-N
• XLogP: 20.09
• TPSA: 187.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1473.81
LogP ≤ 5	20.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(1R)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;(4R)-4-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;2-(6-fluoro-3H-inden-1-yl)acetic acid?

The IUPAC name of (1S)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(1R)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;(4R)-4-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;2-(6-fluoro-3H-inden-1-yl)acetic acid (CID 159735129) is (1S)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(1R)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;(4R)-4-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;2-(6-fluoro-3H-inden-1-yl)acetic acid.

What is the SMILES notation for (1S)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(1R)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;(4R)-4-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;2-(6-fluoro-3H-inden-1-yl)acetic acid?

The canonical SMILES for (1S)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(1R)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;(4R)-4-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;2-(6-fluoro-3H-inden-1-yl)acetic acid is CC(C)(C)[S@](=O)N[C@H](Cc1cc(F)cc(F)c1)c1nocc1-c1ccc(Cl)cc1.N[C@@H](Cc1cc(F)cc(F)c1)c1nocc1-c1ccc(Cl)cc1.O=C(CC1=CCc2ccc(F)cc21)C[C@@H](Cc1cc(F)cc(F)c1)c1nocc1-c1ccc(Cl)cc1.O=C(O)CC1=CCc2ccc(F)cc21.

What is the InChIKey of (1S)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(1R)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;(4R)-4-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;2-(6-fluoro-3H-inden-1-yl)acetic acid?

The InChIKey is NBSVTGAXUMXJQU-BLIUIZMBSA-N. The full InChI is InChI=1S/C29H21ClF3NO2.C21H21ClF2N2O2S.C17H13ClF2N2O.C11H9FO2/c30-22-6-3-19(4-7-22)28-16-36-34-29(28)21(9-17-10-24(32)14-25(33)11-17)13-26(35)12-20-2-1-18-5-8-23(31)15-27(18)20;1-21(2,3)29(27)26-19(10-13-8-16(23)11-17(24)9-13)20-18(12-28-25-20)14-4-6-15(22)7-5-14;18-12-3-1-11(2-4-12)15-9-23-22-17(15)16(21)7-10-5-13(19)8-14(20)6-10;12-9-4-3-7-1-2-8(5-11(13)14)10(7)6-9/h2-8,10-11,14-16,21H,1,9,12-13H2;4-9,11-12,19,26H,10H2,1-3H3;1-6,8-9,16H,7,21H2;2-4,6H,1,5H2,(H,13,14)/t21-;19-,29+;16-;/m110./s1.

What are the key properties of (1S)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(1R)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;(4R)-4-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;2-(6-fluoro-3H-inden-1-yl)acetic acid?

(1S)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(1R)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;(4R)-4-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;2-(6-fluoro-3H-inden-1-yl)acetic acid has a molecular weight of 1473.81 g/mol, XLogP of 20.09, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(1R)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;(4R)-4-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;2-(6-fluoro-3H-inden-1-yl)acetic acid is sourced from PubChem (CID 159735129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).