3-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide

C31H28F3N5O4 — CID 123487918

About 3-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide

3-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 123487918) has the molecular formula C31H28F3N5O4 and a molecular weight of 591.59 g/mol. Its IUPAC name is 3-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide
• PubChem CID: 123487918
• Molecular Formula: C31H28F3N5O4
• Molecular Weight: 591.59 g/mol
• Exact Mass: 591.21
• IUPAC Name: 3-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide
• SMILES: Cc1ccccc1C(C(=O)NC1CCC(F)(F)CC1)N(C(=O)C1COC(=O)N1c1cc(C#N)ccn1)c1cccc(F)c1
• InChI: InChI=1S/C31H28F3N5O4/c1-19-5-2-3-8-24(19)27(28(40)37-22-9-12-31(33,34)13-10-22)38(23-7-4-6-21(32)16-23)29(41)25-18-43-30(42)39(25)26-15-20(17-35)11-14-36-26/h2-8,11,14-16,22,25,27H,9-10,12-13,18H2,1H3,(H,37,40)
• InChIKey: JXSUMYAVQIPPME-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 115.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.59
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide?

The IUPAC name of 3-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide (CID 123487918) is 3-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide.

What is the SMILES notation for 3-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide?

The canonical SMILES for 3-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide is Cc1ccccc1C(C(=O)NC1CCC(F)(F)CC1)N(C(=O)C1COC(=O)N1c1cc(C#N)ccn1)c1cccc(F)c1.

What is the InChIKey of 3-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide?

The InChIKey is JXSUMYAVQIPPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5O4/c1-19-5-2-3-8-24(19)27(28(40)37-22-9-12-31(33,34)13-10-22)38(23-7-4-6-21(32)16-23)29(41)25-18-43-30(42)39(25)26-15-20(17-35)11-14-36-26/h2-8,11,14-16,22,25,27H,9-10,12-13,18H2,1H3,(H,37,40).

What are the key properties of 3-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide?

3-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 591.59 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 123487918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).