(4S,5R)-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

C27H22ClF7N2O2 — CID 58604035

About (4S,5R)-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 58604035) has the molecular formula C27H22ClF7N2O2 and a molecular weight of 574.92 g/mol. Its IUPAC name is (4S,5R)-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 58604035
• Molecular Formula: C27H22ClF7N2O2
• Molecular Weight: 574.92 g/mol
• Exact Mass: 574.13
• IUPAC Name: (4S,5R)-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: CC(C)c1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(F)cc(C(F)(F)F)c3)[C@@H]2C)n1
• InChI: InChI=1S/C27H22ClF7N2O2/c1-13(2)22-7-6-21(28)23(36-22)20-5-4-17(26(30,31)32)9-16(20)12-37-14(3)24(39-25(37)38)15-8-18(27(33,34)35)11-19(29)10-15/h4-11,13-14,24H,12H2,1-3H3/t14-,24-/m0/s1
• InChIKey: ZDTQYPGVLMQTFK-BSEYFRJRSA-N
• XLogP: 8.78
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.92
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (4S,5R)-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (CID 58604035) is (4S,5R)-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

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

The canonical SMILES for (4S,5R)-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is CC(C)c1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(F)cc(C(F)(F)F)c3)[C@@H]2C)n1.

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

The InChIKey is ZDTQYPGVLMQTFK-BSEYFRJRSA-N. The full InChI is InChI=1S/C27H22ClF7N2O2/c1-13(2)22-7-6-21(28)23(36-22)20-5-4-17(26(30,31)32)9-16(20)12-37-14(3)24(39-25(37)38)15-8-18(27(33,34)35)11-19(29)10-15/h4-11,13-14,24H,12H2,1-3H3/t14-,24-/m0/s1.

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

(4S,5R)-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 574.92 g/mol, XLogP of 8.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 58604035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).