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

C27H38FN3O2 — CID 3902306

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

N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3-methylbutanamide (PubChem CID 3902306) has the molecular formula C27H38FN3O2 and a molecular weight of 455.62 g/mol. Its IUPAC name is N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3-methylbutanamide
• PubChem CID: 3902306
• Molecular Formula: C27H38FN3O2
• Molecular Weight: 455.62 g/mol
• Exact Mass: 455.29
• IUPAC Name: N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3-methylbutanamide
• SMILES: CCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(=O)CC(C)C
• InChI: InChI=1S/C27H38FN3O2/c1-4-29(26(32)17-21(2)3)20-27(33)31(24-9-6-5-7-10-24)19-25-11-8-16-30(25)18-22-12-14-23(28)15-13-22/h8,11-16,21,24H,4-7,9-10,17-20H2,1-3H3
• InChIKey: LFTKRSJAOSUODZ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.62
LogP ≤ 5	5.23
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]-N-ethyl-3-methylbutanamide?

The IUPAC name of N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3-methylbutanamide (CID 3902306) is N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3-methylbutanamide.

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

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

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

The InChIKey is LFTKRSJAOSUODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN3O2/c1-4-29(26(32)17-21(2)3)20-27(33)31(24-9-6-5-7-10-24)19-25-11-8-16-30(25)18-22-12-14-23(28)15-13-22/h8,11-16,21,24H,4-7,9-10,17-20H2,1-3H3.

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

N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3-methylbutanamide has a molecular weight of 455.62 g/mol, XLogP of 5.23, 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]-N-ethyl-3-methylbutanamide is sourced from PubChem (CID 3902306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).