N-(3-cyano-5-fluorophenyl)-3-(3-cyanophenyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-2-oxo-1,3-oxazolidine-4-carboxamide

C31H24F3N5O4 — CID 123443854

About N-(3-cyano-5-fluorophenyl)-3-(3-cyanophenyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-2-oxo-1,3-oxazolidine-4-carboxamide

N-(3-cyano-5-fluorophenyl)-3-(3-cyanophenyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 123443854) has the molecular formula C31H24F3N5O4 and a molecular weight of 587.56 g/mol. Its IUPAC name is N-(3-cyano-5-fluorophenyl)-3-(3-cyanophenyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-5-fluorophenyl)-3-(3-cyanophenyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• PubChem CID: 123443854
• Molecular Formula: C31H24F3N5O4
• Molecular Weight: 587.56 g/mol
• Exact Mass: 587.18
• IUPAC Name: N-(3-cyano-5-fluorophenyl)-3-(3-cyanophenyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• SMILES: Cc1ccccc1C(C(=O)NC1CC(F)(F)C1)N(C(=O)C1COC(=O)N1c1cccc(C#N)c1)c1cc(F)cc(C#N)c1
• InChI: InChI=1S/C31H24F3N5O4/c1-18-5-2-3-8-25(18)27(28(40)37-22-13-31(33,34)14-22)39(24-11-20(16-36)9-21(32)12-24)29(41)26-17-43-30(42)38(26)23-7-4-6-19(10-23)15-35/h2-12,22,26-27H,13-14,17H2,1H3,(H,37,40)
• InChIKey: BMURZDBQLDKHEF-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 126.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.56
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5-fluorophenyl)-3-(3-cyanophenyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-2-oxo-1,3-oxazolidine-4-carboxamide?

The IUPAC name of N-(3-cyano-5-fluorophenyl)-3-(3-cyanophenyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-2-oxo-1,3-oxazolidine-4-carboxamide (CID 123443854) is N-(3-cyano-5-fluorophenyl)-3-(3-cyanophenyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-2-oxo-1,3-oxazolidine-4-carboxamide.

What is the SMILES notation for N-(3-cyano-5-fluorophenyl)-3-(3-cyanophenyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-2-oxo-1,3-oxazolidine-4-carboxamide?

The canonical SMILES for N-(3-cyano-5-fluorophenyl)-3-(3-cyanophenyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-2-oxo-1,3-oxazolidine-4-carboxamide is Cc1ccccc1C(C(=O)NC1CC(F)(F)C1)N(C(=O)C1COC(=O)N1c1cccc(C#N)c1)c1cc(F)cc(C#N)c1.

What is the InChIKey of N-(3-cyano-5-fluorophenyl)-3-(3-cyanophenyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-2-oxo-1,3-oxazolidine-4-carboxamide?

The InChIKey is BMURZDBQLDKHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3N5O4/c1-18-5-2-3-8-25(18)27(28(40)37-22-13-31(33,34)14-22)39(24-11-20(16-36)9-21(32)12-24)29(41)26-17-43-30(42)38(26)23-7-4-6-19(10-23)15-35/h2-12,22,26-27H,13-14,17H2,1H3,(H,37,40).

What are the key properties of N-(3-cyano-5-fluorophenyl)-3-(3-cyanophenyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-2-oxo-1,3-oxazolidine-4-carboxamide?

N-(3-cyano-5-fluorophenyl)-3-(3-cyanophenyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 587.56 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-5-fluorophenyl)-3-(3-cyanophenyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 123443854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).