N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide

C31H38FN3O2 — CID 5128200

IUPACN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide
SMILESCCC(C)N(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1)C(=O)c1cccc(F)c1
InChIInChI=1S/C31H38FN3O2/c1-3-24(2)34(31(37)26-14-10-15-27(32)20-26)23-30(36)35(28-16-8-5-9-17-28)22-29-18-11-19-33(29)21-25-12-6-4-7-13-25/h4,6-7,10-15,18-20,24,28H,3,5,8-9,16-17,21-23H2,1-2H3
InChIKeyJUKUGKWXZUXVOL-UHFFFAOYSA-N
MW503.66 g/mol
LogP6.28
Rot. Bonds10

About N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide

N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide (PubChem CID 5128200) has the molecular formula C31H38FN3O2 and a molecular weight of 503.66 g/mol. Its IUPAC name is N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide
PubChem CID5128200
Molecular FormulaC31H38FN3O2
Molecular Weight503.66 g/mol
Exact Mass503.29
IUPAC NameN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide
SMILESCCC(C)N(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1)C(=O)c1cccc(F)c1
InChIInChI=1S/C31H38FN3O2/c1-3-24(2)34(31(37)26-14-10-15-27(32)20-26)23-30(36)35(28-16-8-5-9-17-28)22-29-18-11-19-33(29)21-25-12-6-4-7-13-25/h4,6-7,10-15,18-20,24,28H,3,5,8-9,16-17,21-23H2,1-2H3
InChIKeyJUKUGKWXZUXVOL-UHFFFAOYSA-N
XLogP6.28
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.66
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide with MolForge

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Related Compounds

N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide
CID 42664218
N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-ethylbenzamide
CID 3981119
N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 3605647
N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 1198554
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-tert-butyl-N-propan-2-ylbenzamide
CID 42664217
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide
CID 5030924
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-butan-2-yl-2,6-dimethoxybenzamide
CID 5107442
2-[benzylcarbamoyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 3523130
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclohexyl-3-methoxybenzamide
CID 42776780
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-pentylbenzamide
CID 3961367
N-cyclohexyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,3-dimethylbutanamide
CID 3633409

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide?
The IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide (CID 5128200) is N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide.
What is the SMILES notation for N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide?
The canonical SMILES for N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide is CCC(C)N(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1)C(=O)c1cccc(F)c1.
What is the InChIKey of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide?
The InChIKey is JUKUGKWXZUXVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O2/c1-3-24(2)34(31(37)26-14-10-15-27(32)20-26)23-30(36)35(28-16-8-5-9-17-28)22-29-18-11-19-33(29)21-25-12-6-4-7-13-25/h4,6-7,10-15,18-20,24,28H,3,5,8-9,16-17,21-23H2,1-2H3.
What are the key properties of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide?
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide has a molecular weight of 503.66 g/mol, XLogP of 6.28, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide is sourced from PubChem (CID 5128200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).