(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one

C31H34F6N4O2S — CID 85471475

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 85471475) has the molecular formula C31H34F6N4O2S and a molecular weight of 640.69 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 85471475
• Molecular Formula: C31H34F6N4O2S
• Molecular Weight: 640.69 g/mol
• Exact Mass: 640.23
• IUPAC Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: CCN(c1ncc(-c2sc(C)nc2C)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)C1CCCCC1
• InChI: InChI=1S/C31H34F6N4O2S/c1-5-40(25-9-7-6-8-10-25)28-22(11-21(15-38-28)27-17(2)39-19(4)44-27)16-41-18(3)26(43-29(41)42)20-12-23(30(32,33)34)14-24(13-20)31(35,36)37/h11-15,18,25-26H,5-10,16H2,1-4H3/t18-,26-/m0/s1
• InChIKey: UNQXPRIGVJDTOE-QYBDOPJKSA-N
• XLogP: 9.10
• TPSA: 58.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.69
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 85471475) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one is CCN(c1ncc(-c2sc(C)nc2C)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)C1CCCCC1.

What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is UNQXPRIGVJDTOE-QYBDOPJKSA-N. The full InChI is InChI=1S/C31H34F6N4O2S/c1-5-40(25-9-7-6-8-10-25)28-22(11-21(15-38-28)27-17(2)39-19(4)44-27)16-41-18(3)26(43-29(41)42)20-12-23(30(32,33)34)14-24(13-20)31(35,36)37/h11-15,18,25-26H,5-10,16H2,1-4H3/t18-,26-/m0/s1.

What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 640.69 g/mol, XLogP of 9.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 85471475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).