3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[2-(4-pyrrolidin-1-ylcyclohexyl)ethyl]-5-(trifluoromethyl)phenyl]benzamide

C34H40F3N7O — CID 58366552

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[2-(4-pyrrolidin-1-ylcyclohexyl)ethyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CCC3CCC(N4CCCC4)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C34H40F3N7O/c1-22-6-11-26(18-32(22)44-21-31(40-41-44)30-20-38-42(3)23(30)2)33(45)39-28-17-25(16-27(19-28)34(35,36)37)8-7-24-9-12-29(13-10-24)43-14-4-5-15-43/h6,11,16-21,24,29H,4-5,7-10,12-15H2,1-3H3,(H,39,45)
InChIKeyQBGADZKQPSDTHG-UHFFFAOYSA-N
MW619.74 g/mol
LogP7.14
Rot. Bonds8

About 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[2-(4-pyrrolidin-1-ylcyclohexyl)ethyl]-5-(trifluoromethyl)phenyl]benzamide

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[2-(4-pyrrolidin-1-ylcyclohexyl)ethyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366552) has the molecular formula C34H40F3N7O and a molecular weight of 619.74 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[2-(4-pyrrolidin-1-ylcyclohexyl)ethyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[2-(4-pyrrolidin-1-ylcyclohexyl)ethyl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366552
Molecular FormulaC34H40F3N7O
Molecular Weight619.74 g/mol
Exact Mass619.32
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[2-(4-pyrrolidin-1-ylcyclohexyl)ethyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CCC3CCC(N4CCCC4)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C34H40F3N7O/c1-22-6-11-26(18-32(22)44-21-31(40-41-44)30-20-38-42(3)23(30)2)33(45)39-28-17-25(16-27(19-28)34(35,36)37)8-7-24-9-12-29(13-10-24)43-14-4-5-15-43/h6,11,16-21,24,29H,4-5,7-10,12-15H2,1-3H3,(H,39,45)
InChIKeyQBGADZKQPSDTHG-UHFFFAOYSA-N
XLogP7.14
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.74
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]-5-methyl-2-(triazol-2-yl)benzamide
CID 57389971
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CID 139030332
2-ethyl-5-methyl-N-[(3S)-3-[methyl-[5-methyl-2-(triazol-2-yl)benzoyl]amino]-4-phenylbutyl]pyrazole-3-carboxamide
CID 73352182
N-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
CID 118020300
3-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-2-yl)-2-phenylpyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118394458
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-3-yl)-2-phenylpyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118411468
N-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzamide
CID 2104088
N-[4-[2-(7-pyrazin-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-pyrazol-1-ylbenzamide;hydrochloride
CID 44534559
3-[4-(1H-indazol-5-yl)triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71459003
1,3-diphenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
CID 134134012
3-(4-fluorophenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
CID 134154175
[(2R)-2-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 151352364

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[2-(4-pyrrolidin-1-ylcyclohexyl)ethyl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[2-(4-pyrrolidin-1-ylcyclohexyl)ethyl]-5-(trifluoromethyl)phenyl]benzamide (CID 58366552) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[2-(4-pyrrolidin-1-ylcyclohexyl)ethyl]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[2-(4-pyrrolidin-1-ylcyclohexyl)ethyl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[2-(4-pyrrolidin-1-ylcyclohexyl)ethyl]-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(CCC3CCC(N4CCCC4)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[2-(4-pyrrolidin-1-ylcyclohexyl)ethyl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is QBGADZKQPSDTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N7O/c1-22-6-11-26(18-32(22)44-21-31(40-41-44)30-20-38-42(3)23(30)2)33(45)39-28-17-25(16-27(19-28)34(35,36)37)8-7-24-9-12-29(13-10-24)43-14-4-5-15-43/h6,11,16-21,24,29H,4-5,7-10,12-15H2,1-3H3,(H,39,45).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[2-(4-pyrrolidin-1-ylcyclohexyl)ethyl]-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[2-(4-pyrrolidin-1-ylcyclohexyl)ethyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 619.74 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[2-(4-pyrrolidin-1-ylcyclohexyl)ethyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).