4-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide

C34H46F3N5O2 — CID 123960935

IUPAC4-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)NC(=O)C1CCC(n2c(NCc3cccc(C(F)(F)F)c3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIInChI=1S/C34H46F3N5O2/c1-22(2)39-31(43)25-9-11-28(12-10-25)42-30-19-24(21-41-16-14-26(15-17-41)33(3,4)44)8-13-29(30)40-32(42)38-20-23-6-5-7-27(18-23)34(35,36)37/h5-8,13,18-19,22,25-26,28,44H,9-12,14-17,20-21H2,1-4H3,(H,38,40)(H,39,43)
InChIKeyDWQDLFMBCKOOMS-UHFFFAOYSA-N
MW613.77 g/mol
LogP6.91
Rot. Bonds9

About 4-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide

4-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 123960935) has the molecular formula C34H46F3N5O2 and a molecular weight of 613.77 g/mol. Its IUPAC name is 4-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide
PubChem CID123960935
Molecular FormulaC34H46F3N5O2
Molecular Weight613.77 g/mol
Exact Mass613.36
IUPAC Name4-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)NC(=O)C1CCC(n2c(NCc3cccc(C(F)(F)F)c3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIInChI=1S/C34H46F3N5O2/c1-22(2)39-31(43)25-9-11-28(12-10-25)42-30-19-24(21-41-16-14-26(15-17-41)33(3,4)44)8-13-29(30)40-32(42)38-20-23-6-5-7-27(18-23)34(35,36)37/h5-8,13,18-19,22,25-26,28,44H,9-12,14-17,20-21H2,1-4H3,(H,38,40)(H,39,43)
InChIKeyDWQDLFMBCKOOMS-UHFFFAOYSA-N
XLogP6.91
TPSA82.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.77
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide with MolForge

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Related Compounds

N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]pyridine-4-carboxamide
CID 56650031
N-[6-[(4-tert-butylpiperidin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide
CID 158170449
4-[2-[4-(3,4-difluorophenyl)-4-oxobutyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide
CID 123687360
4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(methoxycarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
CID 56650357
N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide
CID 56652403
N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide;dihydrochloride
CID 66729131
N-[1-[4-(tert-butylcarbamoyl)cyclohexyl]-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide;N-[1-[4-(diethylcarbamoyl)cyclohexyl]-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide;N-[1-[4-(ethylcarbamoyl)cyclohexyl]-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide;N-[6-(piperidin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
CID 158004361
ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate
CID 138657003
N-[6-[(diethylaminomethylamino)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide
CID 118883061
(2R)-1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 66729061
4-fluoro-N-[1-[4-(1-hydroxypropan-2-ylcarbamoyl)cyclohexyl]-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide
CID 66728897
N-[1-[4-(tert-butylcarbamoyl)cyclohexyl]-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide;N-[1-(4-carbamoylcyclohexyl)-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide;N-[1-[4-(diethylcarbamoyl)cyclohexyl]-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide;N-[1-[4-(ethylcarbamoyl)cyclohexyl]-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide;N-[6-(piperidin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
CID 160978797

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide (CID 123960935) is 4-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide is CC(C)NC(=O)C1CCC(n2c(NCc3cccc(C(F)(F)F)c3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1.
What is the InChIKey of 4-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is DWQDLFMBCKOOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46F3N5O2/c1-22(2)39-31(43)25-9-11-28(12-10-25)42-30-19-24(21-41-16-14-26(15-17-41)33(3,4)44)8-13-29(30)40-32(42)38-20-23-6-5-7-27(18-23)34(35,36)37/h5-8,13,18-19,22,25-26,28,44H,9-12,14-17,20-21H2,1-4H3,(H,38,40)(H,39,43).
What are the key properties of 4-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide?
4-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 613.77 g/mol, XLogP of 6.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 123960935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).