N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide

C30H44FN3O2 — CID 5132298

About N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide

N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide (PubChem CID 5132298) has the molecular formula C30H44FN3O2 and a molecular weight of 497.70 g/mol. Its IUPAC name is N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide.

Molecular Properties

• Compound Name: N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide
• PubChem CID: 5132298
• Molecular Formula: C30H44FN3O2
• Molecular Weight: 497.70 g/mol
• Exact Mass: 497.34
• IUPAC Name: N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide
• SMILES: CC(C)CCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C30H44FN3O2/c1-23(2)17-19-33(29(36)30(3,4)5)22-28(35)34(26-10-7-6-8-11-26)21-27-12-9-18-32(27)20-24-13-15-25(31)16-14-24/h9,12-16,18,23,26H,6-8,10-11,17,19-22H2,1-5H3
• InChIKey: PIBMYQZTJUYSHR-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.70
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide (CID 5132298) is N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide.

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

The canonical SMILES for N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide is CC(C)CCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(=O)C(C)(C)C.

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

The InChIKey is PIBMYQZTJUYSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44FN3O2/c1-23(2)17-19-33(29(36)30(3,4)5)22-28(35)34(26-10-7-6-8-11-26)21-27-12-9-18-32(27)20-24-13-15-25(31)16-14-24/h9,12-16,18,23,26H,6-8,10-11,17,19-22H2,1-5H3.

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

N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide has a molecular weight of 497.70 g/mol, XLogP of 6.26, 10 rotatable bonds, 0 hydrogen bond donors, and 3 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]-2,2-dimethyl-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 5132298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).