N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide

C30H36FN3O2 — CID 42664218

IUPACN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1)C(=O)c1cccc(F)c1
InChIInChI=1S/C30H36FN3O2/c1-23(2)33(30(36)25-13-9-14-26(31)19-25)22-29(35)34(27-15-7-4-8-16-27)21-28-17-10-18-32(28)20-24-11-5-3-6-12-24/h3,5-6,9-14,17-19,23,27H,4,7-8,15-16,20-22H2,1-2H3
InChIKeyVAQFYWZXVJTYNE-UHFFFAOYSA-N
MW489.64 g/mol
LogP5.89
Rot. Bonds9

About N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide

N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide (PubChem CID 42664218) has the molecular formula C30H36FN3O2 and a molecular weight of 489.64 g/mol. Its IUPAC name is N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide
PubChem CID42664218
Molecular FormulaC30H36FN3O2
Molecular Weight489.64 g/mol
Exact Mass489.28
IUPAC NameN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1)C(=O)c1cccc(F)c1
InChIInChI=1S/C30H36FN3O2/c1-23(2)33(30(36)25-13-9-14-26(31)19-25)22-29(35)34(27-15-7-4-8-16-27)21-28-17-10-18-32(28)20-24-11-5-3-6-12-24/h3,5-6,9-14,17-19,23,27H,4,7-8,15-16,20-22H2,1-2H3
InChIKeyVAQFYWZXVJTYNE-UHFFFAOYSA-N
XLogP5.89
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide
CID 5128200
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-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclohexyl-3-methoxybenzamide
CID 42776780
N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-ethylbenzamide
CID 3981119
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide
CID 4261935
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide
CID 42776847
N-cyclohexyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,3-dimethylbutanamide
CID 3633409
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide
CID 42664192
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide
CID 4307810

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide (CID 42664218) is N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide is CC(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]-3-fluoro-N-propan-2-ylbenzamide?
The InChIKey is VAQFYWZXVJTYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O2/c1-23(2)33(30(36)25-13-9-14-26(31)19-25)22-29(35)34(27-15-7-4-8-16-27)21-28-17-10-18-32(28)20-24-11-5-3-6-12-24/h3,5-6,9-14,17-19,23,27H,4,7-8,15-16,20-22H2,1-2H3.
What are the key properties of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide?
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide has a molecular weight of 489.64 g/mol, XLogP of 5.89, 9 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]-3-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 42664218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).