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

C31H27ClN4O4 — CID 42841334

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

3-[(3-chlorophenyl)methyl]-5-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-N-(pyridin-4-ylmethyl)-1,3-oxazolidine-4-carboxamide (PubChem CID 42841334) has the molecular formula C31H27ClN4O4 and a molecular weight of 555.03 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-5-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-N-(pyridin-4-ylmethyl)-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(3-chlorophenyl)methyl]-5-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-N-(pyridin-4-ylmethyl)-1,3-oxazolidine-4-carboxamide
• PubChem CID: 42841334
• Molecular Formula: C31H27ClN4O4
• Molecular Weight: 555.03 g/mol
• Exact Mass: 554.17
• IUPAC Name: 3-[(3-chlorophenyl)methyl]-5-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-N-(pyridin-4-ylmethyl)-1,3-oxazolidine-4-carboxamide
• SMILES: Cc1ccc(C(=O)Nc2cccc(C3OC(=O)N(Cc4cccc(Cl)c4)C3C(=O)NCc3ccncc3)c2)cc1
• InChI: InChI=1S/C31H27ClN4O4/c1-20-8-10-23(11-9-20)29(37)35-26-7-3-5-24(17-26)28-27(30(38)34-18-21-12-14-33-15-13-21)36(31(39)40-28)19-22-4-2-6-25(32)16-22/h2-17,27-28H,18-19H2,1H3,(H,34,38)(H,35,37)
• InChIKey: PFRXGIQPGBYQPR-UHFFFAOYSA-N
• XLogP: 5.67
• 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	555.03
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[(3-chlorophenyl)methyl]-5-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-N-(pyridin-4-ylmethyl)-1,3-oxazolidine-4-carboxamide (CID 42841334) is 3-[(3-chlorophenyl)methyl]-5-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-N-(pyridin-4-ylmethyl)-1,3-oxazolidine-4-carboxamide.

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

The canonical SMILES for 3-[(3-chlorophenyl)methyl]-5-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-N-(pyridin-4-ylmethyl)-1,3-oxazolidine-4-carboxamide is Cc1ccc(C(=O)Nc2cccc(C3OC(=O)N(Cc4cccc(Cl)c4)C3C(=O)NCc3ccncc3)c2)cc1.

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

The InChIKey is PFRXGIQPGBYQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN4O4/c1-20-8-10-23(11-9-20)29(37)35-26-7-3-5-24(17-26)28-27(30(38)34-18-21-12-14-33-15-13-21)36(31(39)40-28)19-22-4-2-6-25(32)16-22/h2-17,27-28H,18-19H2,1H3,(H,34,38)(H,35,37).

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

3-[(3-chlorophenyl)methyl]-5-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-N-(pyridin-4-ylmethyl)-1,3-oxazolidine-4-carboxamide has a molecular weight of 555.03 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-chlorophenyl)methyl]-5-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-N-(pyridin-4-ylmethyl)-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 42841334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).