N-cyclopentyl-2-(4-methoxyphenyl)-2-[N-[2-(2-methylbenzimidazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]acetamide

C31H31F3N4O3 — CID 3224106

IUPACN-cyclopentyl-2-(4-methoxyphenyl)-2-[N-[2-(2-methylbenzimidazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]acetamide
SMILESCOc1ccc(C(C(=O)NC2CCCC2)N(C(=O)Cn2c(C)nc3ccccc32)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C31H31F3N4O3/c1-20-35-26-12-5-6-13-27(26)37(20)19-28(39)38(24-11-7-8-22(18-24)31(32,33)34)29(21-14-16-25(41-2)17-15-21)30(40)36-23-9-3-4-10-23/h5-8,11-18,23,29H,3-4,9-10,19H2,1-2H3,(H,36,40)
InChIKeyJHRXJYFSEHDMFE-UHFFFAOYSA-N
MW564.61 g/mol
LogP6.21
Rot. Bonds8

About N-cyclopentyl-2-(4-methoxyphenyl)-2-[N-[2-(2-methylbenzimidazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]acetamide

N-cyclopentyl-2-(4-methoxyphenyl)-2-[N-[2-(2-methylbenzimidazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]acetamide (PubChem CID 3224106) has the molecular formula C31H31F3N4O3 and a molecular weight of 564.61 g/mol. Its IUPAC name is N-cyclopentyl-2-(4-methoxyphenyl)-2-[N-[2-(2-methylbenzimidazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-(4-methoxyphenyl)-2-[N-[2-(2-methylbenzimidazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]acetamide
PubChem CID3224106
Molecular FormulaC31H31F3N4O3
Molecular Weight564.61 g/mol
Exact Mass564.23
IUPAC NameN-cyclopentyl-2-(4-methoxyphenyl)-2-[N-[2-(2-methylbenzimidazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]acetamide
SMILESCOc1ccc(C(C(=O)NC2CCCC2)N(C(=O)Cn2c(C)nc3ccccc32)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C31H31F3N4O3/c1-20-35-26-12-5-6-13-27(26)37(20)19-28(39)38(24-11-7-8-22(18-24)31(32,33)34)29(21-14-16-25(41-2)17-15-21)30(40)36-23-9-3-4-10-23/h5-8,11-18,23,29H,3-4,9-10,19H2,1-2H3,(H,36,40)
InChIKeyJHRXJYFSEHDMFE-UHFFFAOYSA-N
XLogP6.21
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide
CID 98102042
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
CID 3184698
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 3197877
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclopentyl-2-(3,5-dimethoxyphenyl)acetamide
CID 3198192
2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)propanamide
CID 23791667
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
CID 3184682
N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 44546043
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-ethoxyanilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide
CID 3198229
methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoate
CID 1152875
4-[1-[N-(2-aminoacetyl)-3-(trifluoromethyl)anilino]-2-(cyclohexylamino)-2-oxoethyl]benzoic acid
CID 161254273
methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl]amino]benzoate
CID 3181702
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1155852

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-(4-methoxyphenyl)-2-[N-[2-(2-methylbenzimidazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-cyclopentyl-2-(4-methoxyphenyl)-2-[N-[2-(2-methylbenzimidazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]acetamide (CID 3224106) is N-cyclopentyl-2-(4-methoxyphenyl)-2-[N-[2-(2-methylbenzimidazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-cyclopentyl-2-(4-methoxyphenyl)-2-[N-[2-(2-methylbenzimidazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-cyclopentyl-2-(4-methoxyphenyl)-2-[N-[2-(2-methylbenzimidazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]acetamide is COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)Cn2c(C)nc3ccccc32)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-cyclopentyl-2-(4-methoxyphenyl)-2-[N-[2-(2-methylbenzimidazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]acetamide?
The InChIKey is JHRXJYFSEHDMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O3/c1-20-35-26-12-5-6-13-27(26)37(20)19-28(39)38(24-11-7-8-22(18-24)31(32,33)34)29(21-14-16-25(41-2)17-15-21)30(40)36-23-9-3-4-10-23/h5-8,11-18,23,29H,3-4,9-10,19H2,1-2H3,(H,36,40).
What are the key properties of N-cyclopentyl-2-(4-methoxyphenyl)-2-[N-[2-(2-methylbenzimidazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]acetamide?
N-cyclopentyl-2-(4-methoxyphenyl)-2-[N-[2-(2-methylbenzimidazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]acetamide has a molecular weight of 564.61 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-(4-methoxyphenyl)-2-[N-[2-(2-methylbenzimidazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 3224106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).