N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide

C33H42FN3O4 — CID 4037547

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

N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide (PubChem CID 4037547) has the molecular formula C33H42FN3O4 and a molecular weight of 563.71 g/mol. Its IUPAC name is N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide
• PubChem CID: 4037547
• Molecular Formula: C33H42FN3O4
• Molecular Weight: 563.71 g/mol
• Exact Mass: 563.32
• IUPAC Name: N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide
• SMILES: COc1cc(OC)cc(C(=O)N(CC(=O)N(Cc2cccn2Cc2ccc(F)cc2)C2CCCCC2)CC(C)C)c1
• InChI: InChI=1S/C33H42FN3O4/c1-24(2)20-36(33(39)26-17-30(40-3)19-31(18-26)41-4)23-32(38)37(28-9-6-5-7-10-28)22-29-11-8-16-35(29)21-25-12-14-27(34)15-13-25/h8,11-19,24,28H,5-7,9-10,20-23H2,1-4H3
• InChIKey: KVBHWUGOEUVSFO-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 64.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.71
LogP ≤ 5	6.15
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]-3,5-dimethoxy-N-(2-methylpropyl)benzamide?

The IUPAC name of N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide (CID 4037547) is N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide.

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

The canonical SMILES for N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide is COc1cc(OC)cc(C(=O)N(CC(=O)N(Cc2cccn2Cc2ccc(F)cc2)C2CCCCC2)CC(C)C)c1.

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

The InChIKey is KVBHWUGOEUVSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN3O4/c1-24(2)20-36(33(39)26-17-30(40-3)19-31(18-26)41-4)23-32(38)37(28-9-6-5-7-10-28)22-29-11-8-16-35(29)21-25-12-14-27(34)15-13-25/h8,11-19,24,28H,5-7,9-10,20-23H2,1-4H3.

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

N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide has a molecular weight of 563.71 g/mol, XLogP of 6.15, 12 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]-3,5-dimethoxy-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 4037547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).