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

C31H29F2N3O2 — CID 3180649

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

N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-fluorophenyl)-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 3180649) has the molecular formula C31H29F2N3O2 and a molecular weight of 513.59 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-fluorophenyl)-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-fluorophenyl)-5-phenyl-1H-pyrrole-2-carboxamide
• PubChem CID: 3180649
• Molecular Formula: C31H29F2N3O2
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.22
• IUPAC Name: N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-fluorophenyl)-5-phenyl-1H-pyrrole-2-carboxamide
• SMILES: O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(C(=O)c1ccc(-c2ccccc2)[nH]1)c1cccc(F)c1
• InChI: InChI=1S/C31H29F2N3O2/c32-23-16-14-22(15-17-23)29(30(37)34-25-11-5-2-6-12-25)36(26-13-7-10-24(33)20-26)31(38)28-19-18-27(35-28)21-8-3-1-4-9-21/h1,3-4,7-10,13-20,25,29,35H,2,5-6,11-12H2,(H,34,37)
• InChIKey: LWHPMSMRXBVJSN-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 65.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-fluorophenyl)-5-phenyl-1H-pyrrole-2-carboxamide (CID 3180649) is N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-fluorophenyl)-5-phenyl-1H-pyrrole-2-carboxamide.

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

The canonical SMILES for N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-fluorophenyl)-5-phenyl-1H-pyrrole-2-carboxamide is O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(C(=O)c1ccc(-c2ccccc2)[nH]1)c1cccc(F)c1.

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

The InChIKey is LWHPMSMRXBVJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N3O2/c32-23-16-14-22(15-17-23)29(30(37)34-25-11-5-2-6-12-25)36(26-13-7-10-24(33)20-26)31(38)28-19-18-27(35-28)21-8-3-1-4-9-21/h1,3-4,7-10,13-20,25,29,35H,2,5-6,11-12H2,(H,34,37).

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

N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-fluorophenyl)-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 513.59 g/mol, XLogP of 6.80, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-fluorophenyl)-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 3180649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).