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

C24H17ClF3N7O2 — CID 25155098

IUPAC4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]benzamide
SMILESCN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCc1nn[nH]n1
InChIInChI=1S/C24H17ClF3N7O2/c1-35(19-4-2-3-5-20(19)37-9-8-22-31-33-34-32-22)23(36)14-6-7-18(25)16(10-14)17-13-30-21(24(26,27)28)11-15(17)12-29/h2-7,10-11,13H,8-9H2,1H3,(H,31,32,33,34)
InChIKeyRIEKBOCPXVIRPI-UHFFFAOYSA-N
MW527.89 g/mol
LogP4.70
Rot. Bonds7

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

4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]benzamide (PubChem CID 25155098) has the molecular formula C24H17ClF3N7O2 and a molecular weight of 527.89 g/mol. Its IUPAC name is 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]benzamide
PubChem CID25155098
Molecular FormulaC24H17ClF3N7O2
Molecular Weight527.89 g/mol
Exact Mass527.11
IUPAC Name4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]benzamide
SMILESCN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCc1nn[nH]n1
InChIInChI=1S/C24H17ClF3N7O2/c1-35(19-4-2-3-5-20(19)37-9-8-22-31-33-34-32-22)23(36)14-6-7-18(25)16(10-14)17-13-30-21(24(26,27)28)11-15(17)12-29/h2-7,10-11,13H,8-9H2,1H3,(H,31,32,33,34)
InChIKeyRIEKBOCPXVIRPI-UHFFFAOYSA-N
XLogP4.70
TPSA120.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.89
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]benzamide?
The IUPAC name of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]benzamide (CID 25155098) is 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]benzamide?
The canonical SMILES for 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]benzamide is CN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCc1nn[nH]n1.
What is the InChIKey of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]benzamide?
The InChIKey is RIEKBOCPXVIRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N7O2/c1-35(19-4-2-3-5-20(19)37-9-8-22-31-33-34-32-22)23(36)14-6-7-18(25)16(10-14)17-13-30-21(24(26,27)28)11-15(17)12-29/h2-7,10-11,13H,8-9H2,1H3,(H,31,32,33,34).
What are the key properties of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]benzamide?
4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]benzamide has a molecular weight of 527.89 g/mol, XLogP of 4.70, 7 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-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]benzamide is sourced from PubChem (CID 25155098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).