2-[acetyl(pentyl)amino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide

C27H38FN3O2 — CID 5001570

IUPAC2-[acetyl(pentyl)amino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
SMILESCCCCCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(C)=O
InChIInChI=1S/C27H38FN3O2/c1-3-4-8-17-29(22(2)32)21-27(33)31(25-10-6-5-7-11-25)20-26-12-9-18-30(26)19-23-13-15-24(28)16-14-23/h9,12-16,18,25H,3-8,10-11,17,19-21H2,1-2H3
InChIKeyYXYYOQNRRDXNAG-UHFFFAOYSA-N
MW455.62 g/mol
LogP5.38
Rot. Bonds11

About 2-[acetyl(pentyl)amino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide

2-[acetyl(pentyl)amino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide (PubChem CID 5001570) has the molecular formula C27H38FN3O2 and a molecular weight of 455.62 g/mol. Its IUPAC name is 2-[acetyl(pentyl)amino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[acetyl(pentyl)amino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
PubChem CID5001570
Molecular FormulaC27H38FN3O2
Molecular Weight455.62 g/mol
Exact Mass455.29
IUPAC Name2-[acetyl(pentyl)amino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
SMILESCCCCCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(C)=O
InChIInChI=1S/C27H38FN3O2/c1-3-4-8-17-29(22(2)32)21-27(33)31(25-10-6-5-7-11-25)20-26-12-9-18-30(26)19-23-13-15-24(28)16-14-23/h9,12-16,18,25H,3-8,10-11,17,19-21H2,1-2H3
InChIKeyYXYYOQNRRDXNAG-UHFFFAOYSA-N
XLogP5.38
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 4691785
2-[acetyl(2-methylpropyl)amino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 3328550
N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-phenylbenzamide
CID 5023389
N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 4685996
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-pentylbenzamide
CID 3961367
N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxybenzamide
CID 3676757
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butylcyclopropanecarboxamide
CID 3929682
N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3-methylbutanamide
CID 3902306
4-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 5258437
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propylpentanamide
CID 4267643
N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide
CID 3908246
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)heptanamide
CID 3979769

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(pentyl)amino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide?
The IUPAC name of 2-[acetyl(pentyl)amino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide (CID 5001570) is 2-[acetyl(pentyl)amino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[acetyl(pentyl)amino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide?
The canonical SMILES for 2-[acetyl(pentyl)amino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide is CCCCCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(C)=O.
What is the InChIKey of 2-[acetyl(pentyl)amino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide?
The InChIKey is YXYYOQNRRDXNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN3O2/c1-3-4-8-17-29(22(2)32)21-27(33)31(25-10-6-5-7-11-25)20-26-12-9-18-30(26)19-23-13-15-24(28)16-14-23/h9,12-16,18,25H,3-8,10-11,17,19-21H2,1-2H3.
What are the key properties of 2-[acetyl(pentyl)amino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide?
2-[acetyl(pentyl)amino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide has a molecular weight of 455.62 g/mol, XLogP of 5.38, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(pentyl)amino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide is sourced from PubChem (CID 5001570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).