N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)benzamide

C24H19F3N4O3 — CID 5143774

IUPACN-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C24H19F3N4O3/c1-33-21-12-7-15(13-22(21)34-2)20-14-28-30-31(20)17-10-8-16(9-11-17)29-23(32)18-5-3-4-6-19(18)24(25,26)27/h3-14H,1-2H3,(H,29,32)
InChIKeyBGWVPWJTILACEV-UHFFFAOYSA-N
MW468.44 g/mol
LogP5.22
Rot. Bonds6

About N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)benzamide

N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)benzamide (PubChem CID 5143774) has the molecular formula C24H19F3N4O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)benzamide
PubChem CID5143774
Molecular FormulaC24H19F3N4O3
Molecular Weight468.44 g/mol
Exact Mass468.14
IUPAC NameN-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C24H19F3N4O3/c1-33-21-12-7-15(13-22(21)34-2)20-14-28-30-31(20)17-10-8-16(9-11-17)29-23(32)18-5-3-4-6-19(18)24(25,26)27/h3-14H,1-2H3,(H,29,32)
InChIKeyBGWVPWJTILACEV-UHFFFAOYSA-N
XLogP5.22
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.44
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)benzamide (CID 5143774) is N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)benzamide is COc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2)cc1OC.
What is the InChIKey of N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)benzamide?
The InChIKey is BGWVPWJTILACEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3/c1-33-21-12-7-15(13-22(21)34-2)20-14-28-30-31(20)17-10-8-16(9-11-17)29-23(32)18-5-3-4-6-19(18)24(25,26)27/h3-14H,1-2H3,(H,29,32).
What are the key properties of N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)benzamide?
N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 468.44 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 5143774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).