N-methyl-N-[(1R,3S)-3-[3-(5-methyl-1H-imidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide

C21H23F3N6O — CID 137285183

IUPACN-methyl-N-[(1R,3S)-3-[3-(5-methyl-1H-imidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide
SMILESCc1[nH]cnc1-c1n[nH]c([C@H]2CCC[C@@H](N(C)C(=O)c3cccc(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C21H23F3N6O/c1-12-17(26-11-25-12)19-27-18(28-29-19)13-5-4-8-16(10-13)30(2)20(31)14-6-3-7-15(9-14)21(22,23)24/h3,6-7,9,11,13,16H,4-5,8,10H2,1-2H3,(H,25,26)(H,27,28,29)/t13-,16+/m0/s1
InChIKeySURIPAFCVGJTMM-XJKSGUPXSA-N
MW432.45 g/mol
LogP4.32
Rot. Bonds4

About N-methyl-N-[(1R,3S)-3-[3-(5-methyl-1H-imidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide

N-methyl-N-[(1R,3S)-3-[3-(5-methyl-1H-imidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide (PubChem CID 137285183) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is N-methyl-N-[(1R,3S)-3-[3-(5-methyl-1H-imidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-methyl-N-[(1R,3S)-3-[3-(5-methyl-1H-imidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide
PubChem CID137285183
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC NameN-methyl-N-[(1R,3S)-3-[3-(5-methyl-1H-imidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide
SMILESCc1[nH]cnc1-c1n[nH]c([C@H]2CCC[C@@H](N(C)C(=O)c3cccc(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C21H23F3N6O/c1-12-17(26-11-25-12)19-27-18(28-29-19)13-5-4-8-16(10-13)30(2)20(31)14-6-3-7-15(9-14)21(22,23)24/h3,6-7,9,11,13,16H,4-5,8,10H2,1-2H3,(H,25,26)(H,27,28,29)/t13-,16+/m0/s1
InChIKeySURIPAFCVGJTMM-XJKSGUPXSA-N
XLogP4.32
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-methyl-N-[(1R,3S)-3-[3-(5-methyl-1H-imidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

US10196385, Example 1
CID 135205863
CID 134194565
CID 134194565
N-[(1R,3S)-3-[3-[3-(2,2-difluoroethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 134194625
3-chloro-N-[(1R,3S)-3-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methylbenzamide
CID 134194659
N-[(1R,3S)-3-[3-(2,3-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 134194661
CID 135218927
CID 135218927
CID 135218928
CID 135218928
N-[(1R,3S)-3-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 141753906
3-(1H-imidazol-2-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 145990004
3-(2-methylimidazol-1-yl)-N-[3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 155530863
3-(4-methylimidazol-1-yl)-N-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]-5-(trifluoromethyl)benzamide
CID 155565320
3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1H-pyrrole-2-carboxamide
CID 164616179

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1R,3S)-3-[3-(5-methyl-1H-imidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-methyl-N-[(1R,3S)-3-[3-(5-methyl-1H-imidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide (CID 137285183) is N-methyl-N-[(1R,3S)-3-[3-(5-methyl-1H-imidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-methyl-N-[(1R,3S)-3-[3-(5-methyl-1H-imidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-methyl-N-[(1R,3S)-3-[3-(5-methyl-1H-imidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide is Cc1[nH]cnc1-c1n[nH]c([C@H]2CCC[C@@H](N(C)C(=O)c3cccc(C(F)(F)F)c3)C2)n1.
What is the InChIKey of N-methyl-N-[(1R,3S)-3-[3-(5-methyl-1H-imidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SURIPAFCVGJTMM-XJKSGUPXSA-N. The full InChI is InChI=1S/C21H23F3N6O/c1-12-17(26-11-25-12)19-27-18(28-29-19)13-5-4-8-16(10-13)30(2)20(31)14-6-3-7-15(9-14)21(22,23)24/h3,6-7,9,11,13,16H,4-5,8,10H2,1-2H3,(H,25,26)(H,27,28,29)/t13-,16+/m0/s1.
What are the key properties of N-methyl-N-[(1R,3S)-3-[3-(5-methyl-1H-imidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide?
N-methyl-N-[(1R,3S)-3-[3-(5-methyl-1H-imidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide has a molecular weight of 432.45 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1R,3S)-3-[3-(5-methyl-1H-imidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 137285183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).