4-chloro-N-methyl-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethoxy]phenyl]benzamide

C25H21ClF3N5O3 — CID 146530767

IUPAC4-chloro-N-methyl-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethoxy]phenyl]benzamide
SMILESCc1cc(C(F)(F)F)ncc1-c1cc(C(=O)N(C)c2ccccc2OCCc2n[nH]c(=O)[nH]2)ccc1Cl
InChIInChI=1S/C25H21ClF3N5O3/c1-14-11-21(25(27,28)29)30-13-17(14)16-12-15(7-8-18(16)26)23(35)34(2)19-5-3-4-6-20(19)37-10-9-22-31-24(36)33-32-22/h3-8,11-13H,9-10H2,1-2H3,(H2,31,32,33,36)
InChIKeyGYPQMEPDRHYICL-UHFFFAOYSA-N
MW531.92 g/mol
LogP5.04
Rot. Bonds7

About 4-chloro-N-methyl-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethoxy]phenyl]benzamide

4-chloro-N-methyl-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethoxy]phenyl]benzamide (PubChem CID 146530767) has the molecular formula C25H21ClF3N5O3 and a molecular weight of 531.92 g/mol. Its IUPAC name is 4-chloro-N-methyl-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethoxy]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-methyl-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethoxy]phenyl]benzamide
PubChem CID146530767
Molecular FormulaC25H21ClF3N5O3
Molecular Weight531.92 g/mol
Exact Mass531.13
IUPAC Name4-chloro-N-methyl-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethoxy]phenyl]benzamide
SMILESCc1cc(C(F)(F)F)ncc1-c1cc(C(=O)N(C)c2ccccc2OCCc2n[nH]c(=O)[nH]2)ccc1Cl
InChIInChI=1S/C25H21ClF3N5O3/c1-14-11-21(25(27,28)29)30-13-17(14)16-12-15(7-8-18(16)26)23(35)34(2)19-5-3-4-6-20(19)37-10-9-22-31-24(36)33-32-22/h3-8,11-13H,9-10H2,1-2H3,(H2,31,32,33,36)
InChIKeyGYPQMEPDRHYICL-UHFFFAOYSA-N
XLogP5.04
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.92
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethoxy]phenyl]benzamide?
The IUPAC name of 4-chloro-N-methyl-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethoxy]phenyl]benzamide (CID 146530767) is 4-chloro-N-methyl-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethoxy]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-methyl-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethoxy]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-methyl-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethoxy]phenyl]benzamide is Cc1cc(C(F)(F)F)ncc1-c1cc(C(=O)N(C)c2ccccc2OCCc2n[nH]c(=O)[nH]2)ccc1Cl.
What is the InChIKey of 4-chloro-N-methyl-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethoxy]phenyl]benzamide?
The InChIKey is GYPQMEPDRHYICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N5O3/c1-14-11-21(25(27,28)29)30-13-17(14)16-12-15(7-8-18(16)26)23(35)34(2)19-5-3-4-6-20(19)37-10-9-22-31-24(36)33-32-22/h3-8,11-13H,9-10H2,1-2H3,(H2,31,32,33,36).
What are the key properties of 4-chloro-N-methyl-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethoxy]phenyl]benzamide?
4-chloro-N-methyl-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethoxy]phenyl]benzamide has a molecular weight of 531.92 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethoxy]phenyl]benzamide is sourced from PubChem (CID 146530767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).