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

C29H20ClF3N4O2 — CID 118677292

IUPAC4-chloro-3-(2-methylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCc1ccccc1-c1cc(C(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)ccc1Cl
InChIInChI=1S/C29H20ClF3N4O2/c1-18-4-2-3-5-24(18)25-16-20(8-15-26(25)30)28(38)35-21-9-6-19(7-10-21)27-34-17-37(36-27)22-11-13-23(14-12-22)39-29(31,32)33/h2-17H,1H3,(H,35,38)
InChIKeyMTDXLRHXWQZQEL-UHFFFAOYSA-N
MW548.95 g/mol
LogP7.71
Rot. Bonds6

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

4-chloro-3-(2-methylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide (PubChem CID 118677292) has the molecular formula C29H20ClF3N4O2 and a molecular weight of 548.95 g/mol. Its IUPAC name is 4-chloro-3-(2-methylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-(2-methylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
PubChem CID118677292
Molecular FormulaC29H20ClF3N4O2
Molecular Weight548.95 g/mol
Exact Mass548.12
IUPAC Name4-chloro-3-(2-methylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCc1ccccc1-c1cc(C(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)ccc1Cl
InChIInChI=1S/C29H20ClF3N4O2/c1-18-4-2-3-5-24(18)25-16-20(8-15-26(25)30)28(38)35-21-9-6-19(7-10-21)27-34-17-37(36-27)22-11-13-23(14-12-22)39-29(31,32)33/h2-17H,1H3,(H,35,38)
InChIKeyMTDXLRHXWQZQEL-UHFFFAOYSA-N
XLogP7.71
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.95
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-methylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide?
The IUPAC name of 4-chloro-3-(2-methylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide (CID 118677292) is 4-chloro-3-(2-methylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-(2-methylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide?
The canonical SMILES for 4-chloro-3-(2-methylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide is Cc1ccccc1-c1cc(C(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)ccc1Cl.
What is the InChIKey of 4-chloro-3-(2-methylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide?
The InChIKey is MTDXLRHXWQZQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF3N4O2/c1-18-4-2-3-5-24(18)25-16-20(8-15-26(25)30)28(38)35-21-9-6-19(7-10-21)27-34-17-37(36-27)22-11-13-23(14-12-22)39-29(31,32)33/h2-17H,1H3,(H,35,38).
What are the key properties of 4-chloro-3-(2-methylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide?
4-chloro-3-(2-methylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide has a molecular weight of 548.95 g/mol, XLogP of 7.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-methylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 118677292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).