(4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methylphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

C31H29F6N3O2 — CID 126692058

About (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methylphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methylphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 126692058) has the molecular formula C31H29F6N3O2 and a molecular weight of 589.58 g/mol. Its IUPAC name is (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methylphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methylphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 126692058
• Molecular Formula: C31H29F6N3O2
• Molecular Weight: 589.58 g/mol
• Exact Mass: 589.22
• IUPAC Name: (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methylphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: Cc1ccc(C2CC2)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C31H29F6N3O2/c1-17-4-5-20(19-6-7-19)14-25(17)24-8-9-27(39-10-3-11-39)38-26(24)16-40-18(2)28(42-29(40)41)21-12-22(30(32,33)34)15-23(13-21)31(35,36)37/h4-5,8-9,12-15,18-19,28H,3,6-7,10-11,16H2,1-2H3/t18-,28-/m0/s1
• InChIKey: XCZVRZITWTXREL-JMQGSBJISA-N
• XLogP: 8.26
• TPSA: 45.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.58
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methylphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (CID 126692058) is (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methylphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

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

The canonical SMILES for (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methylphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is Cc1ccc(C2CC2)cc1-c1ccc(N2CCC2)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)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methylphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is XCZVRZITWTXREL-JMQGSBJISA-N. The full InChI is InChI=1S/C31H29F6N3O2/c1-17-4-5-20(19-6-7-19)14-25(17)24-8-9-27(39-10-3-11-39)38-26(24)16-40-18(2)28(42-29(40)41)21-12-22(30(32,33)34)15-23(13-21)31(35,36)37/h4-5,8-9,12-15,18-19,28H,3,6-7,10-11,16H2,1-2H3/t18-,28-/m0/s1.

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

(4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methylphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 589.58 g/mol, XLogP of 8.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methylphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 126692058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).