(4S,5S)-5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-fluorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-oxazolidine-4-carboxamide

C30H24ClFN4O4 — CID 98174019

About (4S,5S)-5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-fluorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-oxazolidine-4-carboxamide

(4S,5S)-5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-fluorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-oxazolidine-4-carboxamide (PubChem CID 98174019) has the molecular formula C30H24ClFN4O4 and a molecular weight of 559.00 g/mol. Its IUPAC name is (4S,5S)-5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-fluorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,5S)-5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-fluorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-oxazolidine-4-carboxamide
• PubChem CID: 98174019
• Molecular Formula: C30H24ClFN4O4
• Molecular Weight: 559.00 g/mol
• Exact Mass: 558.15
• IUPAC Name: (4S,5S)-5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-fluorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-oxazolidine-4-carboxamide
• SMILES: O=C(Nc1ccc([C@@H]2OC(=O)N(Cc3ccc(F)cc3)[C@@H]2C(=O)NCc2ccccn2)cc1)c1cccc(Cl)c1
• InChI: InChI=1S/C30H24ClFN4O4/c31-22-5-3-4-21(16-22)28(37)35-24-13-9-20(10-14-24)27-26(29(38)34-17-25-6-1-2-15-33-25)36(30(39)40-27)18-19-7-11-23(32)12-8-19/h1-16,26-27H,17-18H2,(H,34,38)(H,35,37)/t26-,27-/m0/s1
• InChIKey: JHSKMXGKRBYCGV-SVBPBHIXSA-N
• XLogP: 5.50
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.00
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-fluorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-oxazolidine-4-carboxamide?

The IUPAC name of (4S,5S)-5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-fluorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-oxazolidine-4-carboxamide (CID 98174019) is (4S,5S)-5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-fluorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-oxazolidine-4-carboxamide.

What is the SMILES notation for (4S,5S)-5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-fluorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-oxazolidine-4-carboxamide?

The canonical SMILES for (4S,5S)-5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-fluorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-oxazolidine-4-carboxamide is O=C(Nc1ccc([C@@H]2OC(=O)N(Cc3ccc(F)cc3)[C@@H]2C(=O)NCc2ccccn2)cc1)c1cccc(Cl)c1.

What is the InChIKey of (4S,5S)-5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-fluorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-oxazolidine-4-carboxamide?

The InChIKey is JHSKMXGKRBYCGV-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H24ClFN4O4/c31-22-5-3-4-21(16-22)28(37)35-24-13-9-20(10-14-24)27-26(29(38)34-17-25-6-1-2-15-33-25)36(30(39)40-27)18-19-7-11-23(32)12-8-19/h1-16,26-27H,17-18H2,(H,34,38)(H,35,37)/t26-,27-/m0/s1.

What are the key properties of (4S,5S)-5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-fluorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-oxazolidine-4-carboxamide?

(4S,5S)-5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-fluorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-oxazolidine-4-carboxamide has a molecular weight of 559.00 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[(4-fluorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 98174019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).