N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide

C32H38F3N3O3 — CID 4667060

IUPACN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide
SMILESCOCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H38F3N3O3/c1-41-21-9-20-37(31(40)26-15-17-27(18-16-26)32(33,34)35)24-30(39)38(28-12-6-3-7-13-28)23-29-14-8-19-36(29)22-25-10-4-2-5-11-25/h2,4-5,8,10-11,14-19,28H,3,6-7,9,12-13,20-24H2,1H3
InChIKeyDHUAPAIGUFTQLG-UHFFFAOYSA-N
MW569.67 g/mol
LogP6.40
Rot. Bonds12

About N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide

N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide (PubChem CID 4667060) has the molecular formula C32H38F3N3O3 and a molecular weight of 569.67 g/mol. Its IUPAC name is N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide
PubChem CID4667060
Molecular FormulaC32H38F3N3O3
Molecular Weight569.67 g/mol
Exact Mass569.29
IUPAC NameN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide
SMILESCOCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H38F3N3O3/c1-41-21-9-20-37(31(40)26-15-17-27(18-16-26)32(33,34)35)24-30(39)38(28-12-6-3-7-13-28)23-29-14-8-19-36(29)22-25-10-4-2-5-11-25/h2,4-5,8,10-11,14-19,28H,3,6-7,9,12-13,20-24H2,1H3
InChIKeyDHUAPAIGUFTQLG-UHFFFAOYSA-N
XLogP6.40
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.67
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-chloro-N-(2-methoxyethyl)benzamide
CID 4619179
N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide
CID 3941732
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)propanamide
CID 4241129
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-(3-methoxypropyl)benzamide
CID 5132299
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)furan-2-carboxamide
CID 3362836
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-pentylbenzamide
CID 3961367
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)heptanamide
CID 3979769
N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide
CID 3908246
N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-phenylbenzamide
CID 5023389
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
CID 3999385
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide
CID 4044130
N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-nitrobenzamide
CID 3982413

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide (CID 4667060) is N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide is COCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide?
The InChIKey is DHUAPAIGUFTQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N3O3/c1-41-21-9-20-37(31(40)26-15-17-27(18-16-26)32(33,34)35)24-30(39)38(28-12-6-3-7-13-28)23-29-14-8-19-36(29)22-25-10-4-2-5-11-25/h2,4-5,8,10-11,14-19,28H,3,6-7,9,12-13,20-24H2,1H3.
What are the key properties of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide?
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide has a molecular weight of 569.67 g/mol, XLogP of 6.40, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 4667060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).