N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide

C31H38FN3O4 — CID 3878110

About N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide

N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide (PubChem CID 3878110) has the molecular formula C31H38FN3O4 and a molecular weight of 535.66 g/mol. Its IUPAC name is N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide
• PubChem CID: 3878110
• Molecular Formula: C31H38FN3O4
• Molecular Weight: 535.66 g/mol
• Exact Mass: 535.28
• IUPAC Name: N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide
• SMILES: CCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(=O)c1cc(OC)cc(OC)c1
• InChI: InChI=1S/C31H38FN3O4/c1-4-33(31(37)24-17-28(38-2)19-29(18-24)39-3)22-30(36)35(26-9-6-5-7-10-26)21-27-11-8-16-34(27)20-23-12-14-25(32)15-13-23/h8,11-19,26H,4-7,9-10,20-22H2,1-3H3
• InChIKey: PCVSXEIFTJFIKB-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 64.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.66
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide?

The IUPAC name of N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide (CID 3878110) is N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide.

What is the SMILES notation for N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide?

The canonical SMILES for N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide is CCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(=O)c1cc(OC)cc(OC)c1.

What is the InChIKey of N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide?

The InChIKey is PCVSXEIFTJFIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O4/c1-4-33(31(37)24-17-28(38-2)19-29(18-24)39-3)22-30(36)35(26-9-6-5-7-10-26)21-27-11-8-16-34(27)20-23-12-14-25(32)15-13-23/h8,11-19,26H,4-7,9-10,20-22H2,1-3H3.

What are the key properties of N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide?

N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide has a molecular weight of 535.66 g/mol, XLogP of 5.52, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide is sourced from PubChem (CID 3878110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).