N-[(1R,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride

C24H26ClF3N4O — CID 68555119

IUPACN-[(1R,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride
SMILESCl.O=C(N[C@@H]1CCC[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)C1)c1ccc2c(c1)CNCC2
InChIInChI=1S/C24H25F3N4O.ClH/c25-24(26,27)18-6-7-20-21(12-18)31-22(30-20)15-2-1-3-19(11-15)29-23(32)16-5-4-14-8-9-28-13-17(14)10-16;/h4-7,10,12,15,19,28H,1-3,8-9,11,13H2,(H,29,32)(H,30,31);1H/t15-,19+;/m0./s1
InChIKeyRNURNRXGJWXXAQ-WRRDZZDISA-N
MW478.95 g/mol
LogP5.11
Rot. Bonds3

About N-[(1R,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride

N-[(1R,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride (PubChem CID 68555119) has the molecular formula C24H26ClF3N4O and a molecular weight of 478.95 g/mol. Its IUPAC name is N-[(1R,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(1R,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride
PubChem CID68555119
Molecular FormulaC24H26ClF3N4O
Molecular Weight478.95 g/mol
Exact Mass478.17
IUPAC NameN-[(1R,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride
SMILESCl.O=C(N[C@@H]1CCC[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)C1)c1ccc2c(c1)CNCC2
InChIInChI=1S/C24H25F3N4O.ClH/c25-24(26,27)18-6-7-20-21(12-18)31-22(30-20)15-2-1-3-19(11-15)29-23(32)16-5-4-14-8-9-28-13-17(14)10-16;/h4-7,10,12,15,19,28H,1-3,8-9,11,13H2,(H,29,32)(H,30,31);1H/t15-,19+;/m0./s1
InChIKeyRNURNRXGJWXXAQ-WRRDZZDISA-N
XLogP5.11
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.95
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 71095713
[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]carbamic acid
CID 68552156
N-[(3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2-oxo-1,3-dihydroindole-5-carboxamide
CID 143699929
N-[3-(6-formyl-1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 87692653
N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methylsulfinylbenzamide;2,2,2-trifluoroacetic acid
CID 68573846
N-cyclobutyl-2-[3-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxamide
CID 138633852
N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-6-chloropyridine-3-carboxamide
CID 86638539
N-[(1S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3,5-dimethoxybenzamide
CID 143700080
N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide
CID 59175200
cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 51137017
N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-4-(ethylamino)-3-(methylamino)benzamide;ethane
CID 143700070
2-cyclopentyl-3H-benzimidazole-5-carboxylic acid
CID 43168815

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride?
The IUPAC name of N-[(1R,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride (CID 68555119) is N-[(1R,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride.
What is the SMILES notation for N-[(1R,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride?
The canonical SMILES for N-[(1R,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride is Cl.O=C(N[C@@H]1CCC[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)C1)c1ccc2c(c1)CNCC2.
What is the InChIKey of N-[(1R,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride?
The InChIKey is RNURNRXGJWXXAQ-WRRDZZDISA-N. The full InChI is InChI=1S/C24H25F3N4O.ClH/c25-24(26,27)18-6-7-20-21(12-18)31-22(30-20)15-2-1-3-19(11-15)29-23(32)16-5-4-14-8-9-28-13-17(14)10-16;/h4-7,10,12,15,19,28H,1-3,8-9,11,13H2,(H,29,32)(H,30,31);1H/t15-,19+;/m0./s1.
What are the key properties of N-[(1R,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride?
N-[(1R,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride has a molecular weight of 478.95 g/mol, XLogP of 5.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride is sourced from PubChem (CID 68555119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).