4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]benzamide

C25H19ClF3N7O2 — CID 59370346

IUPAC4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]benzamide
SMILESCN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCCc1nn[nH]n1
InChIInChI=1S/C25H19ClF3N7O2/c1-36(20-5-2-3-6-21(20)38-10-4-7-23-32-34-35-33-23)24(37)15-8-9-19(26)17(11-15)18-14-31-22(25(27,28)29)12-16(18)13-30/h2-3,5-6,8-9,11-12,14H,4,7,10H2,1H3,(H,32,33,34,35)
InChIKeyXQUPKOTYNGVFEA-UHFFFAOYSA-N
MW541.92 g/mol
LogP5.09
Rot. Bonds8

About 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]benzamide

4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]benzamide (PubChem CID 59370346) has the molecular formula C25H19ClF3N7O2 and a molecular weight of 541.92 g/mol. Its IUPAC name is 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]benzamide
PubChem CID59370346
Molecular FormulaC25H19ClF3N7O2
Molecular Weight541.92 g/mol
Exact Mass541.12
IUPAC Name4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]benzamide
SMILESCN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCCc1nn[nH]n1
InChIInChI=1S/C25H19ClF3N7O2/c1-36(20-5-2-3-6-21(20)38-10-4-7-23-32-34-35-33-23)24(37)15-8-9-19(26)17(11-15)18-14-31-22(25(27,28)29)12-16(18)13-30/h2-3,5-6,8-9,11-12,14H,4,7,10H2,1H3,(H,32,33,34,35)
InChIKeyXQUPKOTYNGVFEA-UHFFFAOYSA-N
XLogP5.09
TPSA120.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.92
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]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 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]benzamide?
The IUPAC name of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]benzamide (CID 59370346) is 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]benzamide?
The canonical SMILES for 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]benzamide is CN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCCc1nn[nH]n1.
What is the InChIKey of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]benzamide?
The InChIKey is XQUPKOTYNGVFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N7O2/c1-36(20-5-2-3-6-21(20)38-10-4-7-23-32-34-35-33-23)24(37)15-8-9-19(26)17(11-15)18-14-31-22(25(27,28)29)12-16(18)13-30/h2-3,5-6,8-9,11-12,14H,4,7,10H2,1H3,(H,32,33,34,35).
What are the key properties of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]benzamide?
4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]benzamide has a molecular weight of 541.92 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]benzamide is sourced from PubChem (CID 59370346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).