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

C27H30F3N7O2 — CID 58366684

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN(C)Cc1cc(C(F)(F)F)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)c1OC
InChIInChI=1S/C27H30F3N7O2/c1-7-35(4)14-19-10-20(27(28,29)30)12-22(25(19)39-6)32-26(38)18-9-8-16(2)24(11-18)37-15-23(33-34-37)21-13-31-36(5)17(21)3/h8-13,15H,7,14H2,1-6H3,(H,32,38)
InChIKeyDGGOQINEJDDPSW-UHFFFAOYSA-N
MW541.58 g/mol
LogP5.02
Rot. Bonds8

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58366684) has the molecular formula C27H30F3N7O2 and a molecular weight of 541.58 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58366684
Molecular FormulaC27H30F3N7O2
Molecular Weight541.58 g/mol
Exact Mass541.24
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN(C)Cc1cc(C(F)(F)F)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)c1OC
InChIInChI=1S/C27H30F3N7O2/c1-7-35(4)14-19-10-20(27(28,29)30)12-22(25(19)39-6)32-26(38)18-9-8-16(2)24(11-18)37-15-23(33-34-37)21-13-31-36(5)17(21)3/h8-13,15H,7,14H2,1-6H3,(H,32,38)
InChIKeyDGGOQINEJDDPSW-UHFFFAOYSA-N
XLogP5.02
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.58
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58366684) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[ethyl(methyl)amino]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-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide is CCN(C)Cc1cc(C(F)(F)F)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)c1OC.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is DGGOQINEJDDPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O2/c1-7-35(4)14-19-10-20(27(28,29)30)12-22(25(19)39-6)32-26(38)18-9-8-16(2)24(11-18)37-15-23(33-34-37)21-13-31-36(5)17(21)3/h8-13,15H,7,14H2,1-6H3,(H,32,38).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 541.58 g/mol, XLogP of 5.02, 8 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-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).