2-(5-chloro-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]benzamide

C30H22ClF3N4O2 — CID 118674704

IUPAC2-(5-chloro-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]benzamide
SMILESCc1ccc(Cl)cc1-c1ccccc1C(=O)NCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C30H22ClF3N4O2/c1-19-6-11-22(31)16-27(19)25-4-2-3-5-26(25)29(39)35-17-20-7-9-21(10-8-20)28-36-18-38(37-28)23-12-14-24(15-13-23)40-30(32,33)34/h2-16,18H,17H2,1H3,(H,35,39)
InChIKeyUGAMVNZYPLVJMX-UHFFFAOYSA-N
MW562.98 g/mol
LogP7.39
Rot. Bonds7

About 2-(5-chloro-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]benzamide

2-(5-chloro-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]benzamide (PubChem CID 118674704) has the molecular formula C30H22ClF3N4O2 and a molecular weight of 562.98 g/mol. Its IUPAC name is 2-(5-chloro-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-(5-chloro-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]benzamide
PubChem CID118674704
Molecular FormulaC30H22ClF3N4O2
Molecular Weight562.98 g/mol
Exact Mass562.14
IUPAC Name2-(5-chloro-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]benzamide
SMILESCc1ccc(Cl)cc1-c1ccccc1C(=O)NCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C30H22ClF3N4O2/c1-19-6-11-22(31)16-27(19)25-4-2-3-5-26(25)29(39)35-17-20-7-9-21(10-8-20)28-36-18-38(37-28)23-12-14-24(15-13-23)40-30(32,33)34/h2-16,18H,17H2,1H3,(H,35,39)
InChIKeyUGAMVNZYPLVJMX-UHFFFAOYSA-N
XLogP7.39
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.98
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(5-chloro-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]benzamide?
The IUPAC name of 2-(5-chloro-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]benzamide (CID 118674704) is 2-(5-chloro-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]benzamide.
What is the SMILES notation for 2-(5-chloro-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]benzamide?
The canonical SMILES for 2-(5-chloro-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]benzamide is Cc1ccc(Cl)cc1-c1ccccc1C(=O)NCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 2-(5-chloro-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]benzamide?
The InChIKey is UGAMVNZYPLVJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClF3N4O2/c1-19-6-11-22(31)16-27(19)25-4-2-3-5-26(25)29(39)35-17-20-7-9-21(10-8-20)28-36-18-38(37-28)23-12-14-24(15-13-23)40-30(32,33)34/h2-16,18H,17H2,1H3,(H,35,39).
What are the key properties of 2-(5-chloro-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]benzamide?
2-(5-chloro-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]benzamide has a molecular weight of 562.98 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 118674704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).