N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide

C24H27F3N4O — CID 135170985

IUPACN-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide
SMILESCCN(C(=O)c1nc2ccc(C(F)(F)F)cc2[nH]1)[C@H]1CCC[C@@H](NCc2ccccc2)C1
InChIInChI=1S/C24H27F3N4O/c1-2-31(19-10-6-9-18(14-19)28-15-16-7-4-3-5-8-16)23(32)22-29-20-12-11-17(24(25,26)27)13-21(20)30-22/h3-5,7-8,11-13,18-19,28H,2,6,9-10,14-15H2,1H3,(H,29,30)/t18-,19+/m1/s1
InChIKeySSZPHTKXYOOZJE-MOPGFXCFSA-N
MW444.50 g/mol
LogP5.14
Rot. Bonds6

About N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide

N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide (PubChem CID 135170985) has the molecular formula C24H27F3N4O and a molecular weight of 444.50 g/mol. Its IUPAC name is N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide
PubChem CID135170985
Molecular FormulaC24H27F3N4O
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC NameN-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide
SMILESCCN(C(=O)c1nc2ccc(C(F)(F)F)cc2[nH]1)[C@H]1CCC[C@@H](NCc2ccccc2)C1
InChIInChI=1S/C24H27F3N4O/c1-2-31(19-10-6-9-18(14-19)28-15-16-7-4-3-5-8-16)23(32)22-29-20-12-11-17(24(25,26)27)13-21(20)30-22/h3-5,7-8,11-13,18-19,28H,2,6,9-10,14-15H2,1H3,(H,29,30)/t18-,19+/m1/s1
InChIKeySSZPHTKXYOOZJE-MOPGFXCFSA-N
XLogP5.14
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-amino-N-ethyl-N-[(1S,3R)-3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide
CID 135156911
CID 174100463
CID 174100463
N-[(1S,3R)-3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-N-ethyl-6-isocyano-1H-benzimidazole-2-carboxamide
CID 155602429
N-ethyl-6-nitro-N-[3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide
CID 170110901
6-azido-N-ethyl-N-[(1S,3R)-3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide
CID 135171103
N-[(3R)-3-(benzylamino)cyclohexyl]-N-ethyl-1H-indole-2-carboxamide;N-[(3R)-3-[benzyl(methyl)amino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 161347630
N-ethyl-N-[(1S)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135171023
N-ethyl-N-[3-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135170971
N-ethyl-N-[(1S,3R)-3-[[4-(methyldiazenyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 170113162
N-ethyl-N-[(1S,3R)-3-(pyridin-3-ylmethylamino)cyclohexyl]-1H-indole-2-carboxamide
CID 155076755
N-[(1S,3R)-3-aminocyclohexyl]-N-ethyl-1H-benzimidazole-2-carboxamide
CID 135156790
N-[(1S)-3-(benzylamino)-3-methylcyclohexyl]-N-ethyl-6-methylsulfonyl-1H-benzimidazole-2-carboxamide
CID 170110390

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide (CID 135170985) is N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide is CCN(C(=O)c1nc2ccc(C(F)(F)F)cc2[nH]1)[C@H]1CCC[C@@H](NCc2ccccc2)C1.
What is the InChIKey of N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide?
The InChIKey is SSZPHTKXYOOZJE-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H27F3N4O/c1-2-31(19-10-6-9-18(14-19)28-15-16-7-4-3-5-8-16)23(32)22-29-20-12-11-17(24(25,26)27)13-21(20)30-22/h3-5,7-8,11-13,18-19,28H,2,6,9-10,14-15H2,1H3,(H,29,30)/t18-,19+/m1/s1.
What are the key properties of N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide?
N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide has a molecular weight of 444.50 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 135170985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).