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

C26H27ClF3N7O2 — CID 25169768

IUPAC4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-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(-n3cc(-c4cnn(C)c4C)nn3)c2)c1OC
InChIInChI=1S/C26H27ClF3N7O2/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/h7-12,14H,6,13H2,1-5H3,(H,32,38)
InChIKeyCOQQTLDUJQBKMN-UHFFFAOYSA-N
MW562.00 g/mol
LogP5.36
Rot. Bonds8

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

4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 25169768) has the molecular formula C26H27ClF3N7O2 and a molecular weight of 562.00 g/mol. Its IUPAC name is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide
PubChem CID25169768
Molecular FormulaC26H27ClF3N7O2
Molecular Weight562.00 g/mol
Exact Mass561.19
IUPAC Name4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-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(-n3cc(-c4cnn(C)c4C)nn3)c2)c1OC
InChIInChI=1S/C26H27ClF3N7O2/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/h7-12,14H,6,13H2,1-5H3,(H,32,38)
InChIKeyCOQQTLDUJQBKMN-UHFFFAOYSA-N
XLogP5.36
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.00
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide (CID 25169768) is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-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(-n3cc(-c4cnn(C)c4C)nn3)c2)c1OC.
What is the InChIKey of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is COQQTLDUJQBKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N7O2/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/h7-12,14H,6,13H2,1-5H3,(H,32,38).
What are the key properties of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide?
4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 562.00 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 25169768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).