N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide

C33H34FN3O2 — CID 25449859

About N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide

N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 25449859) has the molecular formula C33H34FN3O2 and a molecular weight of 523.65 g/mol. Its IUPAC name is N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
• PubChem CID: 25449859
• Molecular Formula: C33H34FN3O2
• Molecular Weight: 523.65 g/mol
• Exact Mass: 523.26
• IUPAC Name: N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
• SMILES: Cc1ccc(N(C(=O)c2ccc(-c3ccccc3)[nH]2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c(C)c1
• InChI: InChI=1S/C33H34FN3O2/c1-22-13-20-30(23(2)21-22)37(33(39)29-19-18-28(36-29)24-9-5-3-6-10-24)31(25-14-16-26(34)17-15-25)32(38)35-27-11-7-4-8-12-27/h3,5-6,9-10,13-21,27,31,36H,4,7-8,11-12H2,1-2H3,(H,35,38)/t31-/m1/s1
• InChIKey: WOTVHVGCTADYAJ-WJOKGBTCSA-N
• XLogP: 7.27
• TPSA: 65.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.65
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide (CID 25449859) is N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide is Cc1ccc(N(C(=O)c2ccc(-c3ccccc3)[nH]2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c(C)c1.

What is the InChIKey of N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide?

The InChIKey is WOTVHVGCTADYAJ-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H34FN3O2/c1-22-13-20-30(23(2)21-22)37(33(39)29-19-18-28(36-29)24-9-5-3-6-10-24)31(25-14-16-26(34)17-15-25)32(38)35-27-11-7-4-8-12-27/h3,5-6,9-10,13-21,27,31,36H,4,7-8,11-12H2,1-2H3,(H,35,38)/t31-/m1/s1.

What are the key properties of N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide?

N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 523.65 g/mol, XLogP of 7.27, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 25449859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).