N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide

C29H42FN3O2 — CID 4691785

About N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide

N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide (PubChem CID 4691785) has the molecular formula C29H42FN3O2 and a molecular weight of 483.67 g/mol. Its IUPAC name is N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
• PubChem CID: 4691785
• Molecular Formula: C29H42FN3O2
• Molecular Weight: 483.67 g/mol
• Exact Mass: 483.33
• IUPAC Name: N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
• SMILES: CCCCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C29H42FN3O2/c1-5-6-18-32(28(35)29(2,3)4)22-27(34)33(25-11-8-7-9-12-25)21-26-13-10-19-31(26)20-23-14-16-24(30)17-15-23/h10,13-17,19,25H,5-9,11-12,18,20-22H2,1-4H3
• InChIKey: NAGCMNJNNHZYHR-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.67
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide (CID 4691785) is N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide.

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

The canonical SMILES for N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide is CCCCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(=O)C(C)(C)C.

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

The InChIKey is NAGCMNJNNHZYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42FN3O2/c1-5-6-18-32(28(35)29(2,3)4)22-27(34)33(25-11-8-7-9-12-25)21-26-13-10-19-31(26)20-23-14-16-24(30)17-15-23/h10,13-17,19,25H,5-9,11-12,18,20-22H2,1-4H3.

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

N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide has a molecular weight of 483.67 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 4691785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).