ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate;ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate;3-(trifluoromethyl)benzoic acid

C60H72F6N8O7 — CID 157322286

IUPACethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate;ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate;3-(trifluoromethyl)benzoic acid
SMILESCCOC(=O)C1CCC(n2c(N)nc3cc(CN4CCCCC4)ccc32)CC1.CCOC(=O)C1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(CN4CCCCC4)ccc32)CC1.O=C(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H35F3N4O3.C22H32N4O2.C8H5F3O2/c1-2-40-28(39)21-10-12-24(13-11-21)37-26-14-9-20(19-36-15-4-3-5-16-36)17-25(26)34-29(37)35-27(38)22-7-6-8-23(18-22)30(31,32)33;1-2-28-21(27)17-7-9-18(10-8-17)26-20-11-6-16(14-19(20)24-22(26)23)15-25-12-4-3-5-13-25;9-8(10,11)6-3-1-2-5(4-6)7(12)13/h6-9,14,17-18,21,24H,2-5,10-13,15-16,19H2,1H3,(H,34,35,38);6,11,14,17-18H,2-5,7-10,12-13,15H2,1H3,(H2,23,24);1-4H,(H,12,13)
InChIKeyBEHRPPJQUDMTPX-UHFFFAOYSA-N
MW1131.27 g/mol
LogP12.89
Rot. Bonds13

About ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate;ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate;3-(trifluoromethyl)benzoic acid

ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate;ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate;3-(trifluoromethyl)benzoic acid (PubChem CID 157322286) has the molecular formula C60H72F6N8O7 and a molecular weight of 1131.27 g/mol. Its IUPAC name is ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate;ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate;3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Nameethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate;ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate;3-(trifluoromethyl)benzoic acid
PubChem CID157322286
Molecular FormulaC60H72F6N8O7
Molecular Weight1131.27 g/mol
Exact Mass1130.54
IUPAC Nameethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate;ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate;3-(trifluoromethyl)benzoic acid
SMILESCCOC(=O)C1CCC(n2c(N)nc3cc(CN4CCCCC4)ccc32)CC1.CCOC(=O)C1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(CN4CCCCC4)ccc32)CC1.O=C(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H35F3N4O3.C22H32N4O2.C8H5F3O2/c1-2-40-28(39)21-10-12-24(13-11-21)37-26-14-9-20(19-36-15-4-3-5-16-36)17-25(26)34-29(37)35-27(38)22-7-6-8-23(18-22)30(31,32)33;1-2-28-21(27)17-7-9-18(10-8-17)26-20-11-6-16(14-19(20)24-22(26)23)15-25-12-4-3-5-13-25;9-8(10,11)6-3-1-2-5(4-6)7(12)13/h6-9,14,17-18,21,24H,2-5,10-13,15-16,19H2,1H3,(H,34,35,38);6,11,14,17-18H,2-5,7-10,12-13,15H2,1H3,(H2,23,24);1-4H,(H,12,13)
InChIKeyBEHRPPJQUDMTPX-UHFFFAOYSA-N
XLogP12.89
TPSA187.14 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.27
LogP ≤ 512.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate;ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate;3-(trifluoromethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[6-(hydroxymethyl)-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 10114595
N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 10142476
Ethyl 4-[2-benzamido-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate
CID 56653076
Methyl Cis-4-[2-(Benzoylamino)-6-(Piperidin-1-Ylmethyl)-1h-Benzimidazol-1-Yl]cyclohexanecarboxylate
CID 57345940
N-[5-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 138620560
2-(4-Amino-phenyl)-1-{3-[2-(4-fluoro-phenyl)-5-trifluoromethyl-benzoimidazol-1-yl]-propyl}-1H-benzoimidazole-5-carboxylic acid
CID 16745863
N-[5-(ethoxymethyl)-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 134150559
cis-4-((E)-2-(4-Fluorobenzoylimino)-6-(piperidin-1-ylmethyl)-2,3-dihydro-1H-benzo[d]imidazol-1-yl)cyclohexanecarboxylic acid
CID 66728656
2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 130201994
2-[2,3-Bis(4-fluorophenyl)quinoxalin-6-yl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 5276029
2-(9-Ethyl-9H-carbazol-3-yl)-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole-5-carboxylic acid
CID 76281187
1-Cyclohexyl-2-[2-[3-(pyrrolidine-1-carbonyl)phenyl]-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5275996

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate;ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate;3-(trifluoromethyl)benzoic acid?
The IUPAC name of ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate;ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate;3-(trifluoromethyl)benzoic acid (CID 157322286) is ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate;ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate;3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate;ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate;3-(trifluoromethyl)benzoic acid?
The canonical SMILES for ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate;ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate;3-(trifluoromethyl)benzoic acid is CCOC(=O)C1CCC(n2c(N)nc3cc(CN4CCCCC4)ccc32)CC1.CCOC(=O)C1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(CN4CCCCC4)ccc32)CC1.O=C(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate;ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate;3-(trifluoromethyl)benzoic acid?
The InChIKey is BEHRPPJQUDMTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N4O3.C22H32N4O2.C8H5F3O2/c1-2-40-28(39)21-10-12-24(13-11-21)37-26-14-9-20(19-36-15-4-3-5-16-36)17-25(26)34-29(37)35-27(38)22-7-6-8-23(18-22)30(31,32)33;1-2-28-21(27)17-7-9-18(10-8-17)26-20-11-6-16(14-19(20)24-22(26)23)15-25-12-4-3-5-13-25;9-8(10,11)6-3-1-2-5(4-6)7(12)13/h6-9,14,17-18,21,24H,2-5,10-13,15-16,19H2,1H3,(H,34,35,38);6,11,14,17-18H,2-5,7-10,12-13,15H2,1H3,(H2,23,24);1-4H,(H,12,13).
What are the key properties of ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate;ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate;3-(trifluoromethyl)benzoic acid?
ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate;ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate;3-(trifluoromethyl)benzoic acid has a molecular weight of 1131.27 g/mol, XLogP of 12.89, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate;ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate;3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 157322286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).