3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C29H31F4N7O2 — CID 58366663

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1c(CN2CCC(F)CC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C29H31F4N7O2/c1-17-5-6-19(12-26(17)40-16-25(36-37-40)23-14-34-38(3)18(23)2)28(41)35-24-13-21(29(31,32)33)11-20(27(24)42-4)15-39-9-7-22(30)8-10-39/h5-6,11-14,16,22H,7-10,15H2,1-4H3,(H,35,41)
InChIKeyOYJPASGGGQRBBL-UHFFFAOYSA-N
MW585.61 g/mol
LogP5.50
Rot. Bonds7

About 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58366663) has the molecular formula C29H31F4N7O2 and a molecular weight of 585.61 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58366663
Molecular FormulaC29H31F4N7O2
Molecular Weight585.61 g/mol
Exact Mass585.25
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1c(CN2CCC(F)CC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C29H31F4N7O2/c1-17-5-6-19(12-26(17)40-16-25(36-37-40)23-14-34-38(3)18(23)2)28(41)35-24-13-21(29(31,32)33)11-20(27(24)42-4)15-39-9-7-22(30)8-10-39/h5-6,11-14,16,22H,7-10,15H2,1-4H3,(H,35,41)
InChIKeyOYJPASGGGQRBBL-UHFFFAOYSA-N
XLogP5.50
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.61
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-3-trifluoromethyl-benzamide
CID 11612277
N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-3-trifluoromethyl-benzamide
CID 46833075
N-{4-[2-(3,3-Difluoropyrrolidin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-(trifluoromethyl)-benzamide
CID 46833072
N-{4-[2-(4-Acetylpiperazin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-(trifluoromethyl)benzamide
CID 46833371
US8653087, III-541
CID 68036371
[(3R)-3-[(4-methoxy-3-pyrazol-1-ylphenyl)methyl]morpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 71566118
US9951086, Example 254
CID 118172775
N-(6-methyl-4-phenylpyridin-3-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethoxy)benzamide
CID 118393117
3-(4-methoxyphenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
CID 134135515
N-(5-methoxy-2-phenyl-3-pyridinyl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 172450282
2-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-4-carboxamide
CID 134328771
US20260028328, Example 153
CID 174174782

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58366663) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide is COc1c(CN2CCC(F)CC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is OYJPASGGGQRBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N7O2/c1-17-5-6-19(12-26(17)40-16-25(36-37-40)23-14-34-38(3)18(23)2)28(41)35-24-13-21(29(31,32)33)11-20(27(24)42-4)15-39-9-7-22(30)8-10-39/h5-6,11-14,16,22H,7-10,15H2,1-4H3,(H,35,41).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 585.61 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).