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

C32H32FN3O3 — CID 3180658

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

N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 3180658) has the molecular formula C32H32FN3O3 and a molecular weight of 525.62 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
• PubChem CID: 3180658
• Molecular Formula: C32H32FN3O3
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.24
• IUPAC Name: N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
• SMILES: COc1ccc(N(C(=O)c2ccc(-c3ccccc3)[nH]2)C(C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C32H32FN3O3/c1-39-27-18-16-26(17-19-27)36(32(38)29-21-20-28(35-29)22-8-4-2-5-9-22)30(23-12-14-24(33)15-13-23)31(37)34-25-10-6-3-7-11-25/h2,4-5,8-9,12-21,25,30,35H,3,6-7,10-11H2,1H3,(H,34,37)
• InChIKey: BKZDKLPDVKRARO-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide (CID 3180658) is N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide.

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

The canonical SMILES for N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide is COc1ccc(N(C(=O)c2ccc(-c3ccccc3)[nH]2)C(C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1.

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

The InChIKey is BKZDKLPDVKRARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O3/c1-39-27-18-16-26(17-19-27)36(32(38)29-21-20-28(35-29)22-8-4-2-5-9-22)30(23-12-14-24(33)15-13-23)31(37)34-25-10-6-3-7-11-25/h2,4-5,8-9,12-21,25,30,35H,3,6-7,10-11H2,1H3,(H,34,37).

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

N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 525.62 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 3180658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).