4-chloro-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide

C26H29ClF3N7O2 — CID 146847182

IUPAC4-chloro-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide
SMILESCCN(C)Cc1cc(C(F)(F)F)cc(NC(=O)c2ccc(Cl)c(N3C=C(c4cnn(C)c4C)NN3)c2)c1OC
InChIInChI=1S/C26H29ClF3N7O2/c1-6-35(3)13-17-9-18(26(28,29)30)11-21(24(17)39-5)32-25(38)16-7-8-20(27)23(10-16)37-14-22(33-34-37)19-12-31-36(4)15(19)2/h7-12,14,33-34H,6,13H2,1-5H3,(H,32,38)
InChIKeySHPLCNOPDYDTOK-UHFFFAOYSA-N
MW564.01 g/mol
LogP4.94
Rot. Bonds8

About 4-chloro-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide

4-chloro-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 146847182) has the molecular formula C26H29ClF3N7O2 and a molecular weight of 564.01 g/mol. Its IUPAC name is 4-chloro-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide
PubChem CID146847182
Molecular FormulaC26H29ClF3N7O2
Molecular Weight564.01 g/mol
Exact Mass563.20
IUPAC Name4-chloro-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide
SMILESCCN(C)Cc1cc(C(F)(F)F)cc(NC(=O)c2ccc(Cl)c(N3C=C(c4cnn(C)c4C)NN3)c2)c1OC
InChIInChI=1S/C26H29ClF3N7O2/c1-6-35(3)13-17-9-18(26(28,29)30)11-21(24(17)39-5)32-25(38)16-7-8-20(27)23(10-16)37-14-22(33-34-37)19-12-31-36(4)15(19)2/h7-12,14,33-34H,6,13H2,1-5H3,(H,32,38)
InChIKeySHPLCNOPDYDTOK-UHFFFAOYSA-N
XLogP4.94
TPSA86.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.01
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-chloro-N-[3-(2-cyclopropylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide
CID 58366756
N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-6-methylpyridine-3-carboxamide
CID 143962333
N-[3-[[tert-butyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366768
N-[5-tert-butyl-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-4-methyl-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide
CID 58861486
3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 162600479
3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methyl-N-[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 147669805
3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 71034869
3-[4-(1,5-dimethylpyrazol-4-yl)-1H-diazet-2-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 118964037
5-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-6-methyl-N-[2-methyl-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 143962289
3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 71035093
4-chloro-3-[3-(1,5-dimethylpyrazol-4-yl)-2-methyldiazet-1-yl]-N-[3-[[2-hydroxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 118963952
1-[3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methylphenyl]-2-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)anilino]ethanone
CID 162544613

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-chloro-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide (CID 146847182) is 4-chloro-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide is CCN(C)Cc1cc(C(F)(F)F)cc(NC(=O)c2ccc(Cl)c(N3C=C(c4cnn(C)c4C)NN3)c2)c1OC.
What is the InChIKey of 4-chloro-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is SHPLCNOPDYDTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N7O2/c1-6-35(3)13-17-9-18(26(28,29)30)11-21(24(17)39-5)32-25(38)16-7-8-20(27)23(10-16)37-14-22(33-34-37)19-12-31-36(4)15(19)2/h7-12,14,33-34H,6,13H2,1-5H3,(H,32,38).
What are the key properties of 4-chloro-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide?
4-chloro-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 564.01 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146847182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).