3-(3,5-dimethylcyclohexyl)-N,N-dimethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide

C25H29F3N4O2 — CID 145066523

IUPAC3-(3,5-dimethylcyclohexyl)-N,N-dimethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide
SMILESCC1CC(C)CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3ccc(C(=O)N(C)C)cc32)C1
InChIInChI=1S/C25H29F3N4O2/c1-15-11-16(2)13-19(12-15)32-22-14-17(23(33)31(3)4)5-10-21(22)30-24(32)29-18-6-8-20(9-7-18)34-25(26,27)28/h5-10,14-16,19H,11-13H2,1-4H3,(H,29,30)
InChIKeyLZNPRCSFESWLAV-UHFFFAOYSA-N
MW474.53 g/mol
LogP6.38
Rot. Bonds5

About 3-(3,5-dimethylcyclohexyl)-N,N-dimethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide

3-(3,5-dimethylcyclohexyl)-N,N-dimethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide (PubChem CID 145066523) has the molecular formula C25H29F3N4O2 and a molecular weight of 474.53 g/mol. Its IUPAC name is 3-(3,5-dimethylcyclohexyl)-N,N-dimethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,5-dimethylcyclohexyl)-N,N-dimethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide
PubChem CID145066523
Molecular FormulaC25H29F3N4O2
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Name3-(3,5-dimethylcyclohexyl)-N,N-dimethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide
SMILESCC1CC(C)CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3ccc(C(=O)N(C)C)cc32)C1
InChIInChI=1S/C25H29F3N4O2/c1-15-11-16(2)13-19(12-15)32-22-14-17(23(33)31(3)4)5-10-21(22)30-24(32)29-18-6-8-20(9-7-18)34-25(26,27)28/h5-10,14-16,19H,11-13H2,1-4H3,(H,29,30)
InChIKeyLZNPRCSFESWLAV-UHFFFAOYSA-N
XLogP6.38
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethylcyclohexyl)-N,N-diethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide
CID 145066509
N,N-diethyl-2-[4-(trifluoromethoxy)anilino]-3-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
CID 155001462
methyl 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 130363770
N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
CID 130363820
methyl 2-[[2-[1-(3,5-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetyl]amino]acetate
CID 144901859
2-[methyl-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 137440252
(2S)-2-[methyl-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 118318242
2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 137446873
2-[4-(trifluoromethoxy)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 118318553
6-methyl-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
CID 138488128
6-methoxy-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
CID 118318393
methyl 6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 137446855

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylcyclohexyl)-N,N-dimethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide?
The IUPAC name of 3-(3,5-dimethylcyclohexyl)-N,N-dimethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide (CID 145066523) is 3-(3,5-dimethylcyclohexyl)-N,N-dimethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide.
What is the SMILES notation for 3-(3,5-dimethylcyclohexyl)-N,N-dimethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide?
The canonical SMILES for 3-(3,5-dimethylcyclohexyl)-N,N-dimethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide is CC1CC(C)CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3ccc(C(=O)N(C)C)cc32)C1.
What is the InChIKey of 3-(3,5-dimethylcyclohexyl)-N,N-dimethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide?
The InChIKey is LZNPRCSFESWLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O2/c1-15-11-16(2)13-19(12-15)32-22-14-17(23(33)31(3)4)5-10-21(22)30-24(32)29-18-6-8-20(9-7-18)34-25(26,27)28/h5-10,14-16,19H,11-13H2,1-4H3,(H,29,30).
What are the key properties of 3-(3,5-dimethylcyclohexyl)-N,N-dimethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide?
3-(3,5-dimethylcyclohexyl)-N,N-dimethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide has a molecular weight of 474.53 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylcyclohexyl)-N,N-dimethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide is sourced from PubChem (CID 145066523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).