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

C26H28F3N7O2 — CID 58366338

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOCCN(C)c1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H28F3N7O2/c1-16-6-7-18(10-24(16)36-15-23(32-33-36)22-14-30-35(4)17(22)2)25(37)31-20-11-19(26(27,28)29)12-21(13-20)34(3)8-9-38-5/h6-7,10-15H,8-9H2,1-5H3,(H,31,37)
InChIKeyMLBCQHKYDPDTRG-UHFFFAOYSA-N
MW527.55 g/mol
LogP4.64
Rot. Bonds8

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58366338) has the molecular formula C26H28F3N7O2 and a molecular weight of 527.55 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58366338
Molecular FormulaC26H28F3N7O2
Molecular Weight527.55 g/mol
Exact Mass527.23
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOCCN(C)c1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H28F3N7O2/c1-16-6-7-18(10-24(16)36-15-23(32-33-36)22-14-30-35(4)17(22)2)25(37)31-20-11-19(26(27,28)29)12-21(13-20)34(3)8-9-38-5/h6-7,10-15H,8-9H2,1-5H3,(H,31,37)
InChIKeyMLBCQHKYDPDTRG-UHFFFAOYSA-N
XLogP4.64
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.64
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-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58366338) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is COCCN(C)c1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is MLBCQHKYDPDTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O2/c1-16-6-7-18(10-24(16)36-15-23(32-33-36)22-14-30-35(4)17(22)2)25(37)31-20-11-19(26(27,28)29)12-21(13-20)34(3)8-9-38-5/h6-7,10-15H,8-9H2,1-5H3,(H,31,37).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 527.55 g/mol, XLogP of 4.64, 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-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).