(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-[5-(4-hydroxycyclohexyl)-2-methoxyphenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one

C31H29ClF6N2O4 — CID 24970057

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-[5-(4-hydroxycyclohexyl)-2-methoxyphenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-[5-(4-hydroxycyclohexyl)-2-methoxyphenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 24970057) has the molecular formula C31H29ClF6N2O4 and a molecular weight of 643.02 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-[5-(4-hydroxycyclohexyl)-2-methoxyphenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-[5-(4-hydroxycyclohexyl)-2-methoxyphenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 24970057
• Molecular Formula: C31H29ClF6N2O4
• Molecular Weight: 643.02 g/mol
• Exact Mass: 642.17
• IUPAC Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-[5-(4-hydroxycyclohexyl)-2-methoxyphenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: COc1ccc(C2CCC(O)CC2)cc1-c1ccc(Cl)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C31H29ClF6N2O4/c1-16-28(19-11-20(30(33,34)35)14-21(12-19)31(36,37)38)44-29(42)40(16)15-25-23(8-10-27(32)39-25)24-13-18(5-9-26(24)43-2)17-3-6-22(41)7-4-17/h5,8-14,16-17,22,28,41H,3-4,6-7,15H2,1-2H3/t16-,17?,22?,28-/m0/s1
• InChIKey: CRZXBHGJRFXXAO-XMQCYXESSA-N
• XLogP: 8.55
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.02
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-[5-(4-hydroxycyclohexyl)-2-methoxyphenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-[5-(4-hydroxycyclohexyl)-2-methoxyphenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 24970057) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-[5-(4-hydroxycyclohexyl)-2-methoxyphenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-[5-(4-hydroxycyclohexyl)-2-methoxyphenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-[5-(4-hydroxycyclohexyl)-2-methoxyphenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1ccc(C2CCC(O)CC2)cc1-c1ccc(Cl)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.

What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-[5-(4-hydroxycyclohexyl)-2-methoxyphenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is CRZXBHGJRFXXAO-XMQCYXESSA-N. The full InChI is InChI=1S/C31H29ClF6N2O4/c1-16-28(19-11-20(30(33,34)35)14-21(12-19)31(36,37)38)44-29(42)40(16)15-25-23(8-10-27(32)39-25)24-13-18(5-9-26(24)43-2)17-3-6-22(41)7-4-17/h5,8-14,16-17,22,28,41H,3-4,6-7,15H2,1-2H3/t16-,17?,22?,28-/m0/s1.

What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-[5-(4-hydroxycyclohexyl)-2-methoxyphenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-[5-(4-hydroxycyclohexyl)-2-methoxyphenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 643.02 g/mol, XLogP of 8.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-[5-(4-hydroxycyclohexyl)-2-methoxyphenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 24970057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).