N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide

C35H38FN3O4 — CID 98091073

About N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide

N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 98091073) has the molecular formula C35H38FN3O4 and a molecular weight of 583.70 g/mol. Its IUPAC name is N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide
• PubChem CID: 98091073
• Molecular Formula: C35H38FN3O4
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.28
• IUPAC Name: N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide
• SMILES: COc1ccc(CCN(C(=O)c2ccc(-c3ccccc3)[nH]2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1OC
• InChI: InChI=1S/C35H38FN3O4/c1-42-31-20-13-24(23-32(31)43-2)21-22-39(35(41)30-19-18-29(38-30)25-9-5-3-6-10-25)33(26-14-16-27(36)17-15-26)34(40)37-28-11-7-4-8-12-28/h3,5-6,9-10,13-20,23,28,33,38H,4,7-8,11-12,21-22H2,1-2H3,(H,37,40)/t33-/m0/s1
• InChIKey: NPLJLXQVTOLVBQ-XIFFEERXSA-N
• XLogP: 6.71
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.70
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide (CID 98091073) is N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide is COc1ccc(CCN(C(=O)c2ccc(-c3ccccc3)[nH]2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1OC.

What is the InChIKey of N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide?

The InChIKey is NPLJLXQVTOLVBQ-XIFFEERXSA-N. The full InChI is InChI=1S/C35H38FN3O4/c1-42-31-20-13-24(23-32(31)43-2)21-22-39(35(41)30-19-18-29(38-30)25-9-5-3-6-10-25)33(26-14-16-27(36)17-15-26)34(40)37-28-11-7-4-8-12-28/h3,5-6,9-10,13-20,23,28,33,38H,4,7-8,11-12,21-22H2,1-2H3,(H,37,40)/t33-/m0/s1.

What are the key properties of N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide?

N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 583.70 g/mol, XLogP of 6.71, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 98091073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).