N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-ethylbenzamide

C33H42FN3O2 — CID 3981119

About N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-ethylbenzamide

N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-ethylbenzamide (PubChem CID 3981119) has the molecular formula C33H42FN3O2 and a molecular weight of 531.72 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-ethylbenzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-ethylbenzamide
• PubChem CID: 3981119
• Molecular Formula: C33H42FN3O2
• Molecular Weight: 531.72 g/mol
• Exact Mass: 531.33
• IUPAC Name: N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-ethylbenzamide
• SMILES: CCc1ccc(C(=O)N(CC(=O)N(Cc2cccn2Cc2ccc(F)cc2)C2CCCCC2)C(C)CC)cc1
• InChI: InChI=1S/C33H42FN3O2/c1-4-25(3)36(33(39)28-17-13-26(5-2)14-18-28)24-32(38)37(30-10-7-6-8-11-30)23-31-12-9-21-35(31)22-27-15-19-29(34)20-16-27/h9,12-21,25,30H,4-8,10-11,22-24H2,1-3H3
• InChIKey: ONVODETTYGNWIP-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.72
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-ethylbenzamide?

The IUPAC name of N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-ethylbenzamide (CID 3981119) is N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-ethylbenzamide.

What is the SMILES notation for N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-ethylbenzamide?

The canonical SMILES for N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-ethylbenzamide is CCc1ccc(C(=O)N(CC(=O)N(Cc2cccn2Cc2ccc(F)cc2)C2CCCCC2)C(C)CC)cc1.

What is the InChIKey of N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-ethylbenzamide?

The InChIKey is ONVODETTYGNWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN3O2/c1-4-25(3)36(33(39)28-17-13-26(5-2)14-18-28)24-32(38)37(30-10-7-6-8-11-30)23-31-12-9-21-35(31)22-27-15-19-29(34)20-16-27/h9,12-21,25,30H,4-8,10-11,22-24H2,1-3H3.

What are the key properties of N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-ethylbenzamide?

N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-ethylbenzamide has a molecular weight of 531.72 g/mol, XLogP of 6.84, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-ethylbenzamide is sourced from PubChem (CID 3981119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).