4-chloro-N-[2-chloro-6-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide

C25H16Cl2F3N5O4 — CID 68603878

IUPAC4-chloro-N-[2-chloro-6-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1c(Cl)cccc1OCCc1n[nH]c(=O)o1
InChIInChI=1S/C25H16Cl2F3N5O4/c1-35(22-18(27)3-2-4-19(22)38-8-7-21-33-34-24(37)39-21)23(36)13-5-6-17(26)15(9-13)16-12-32-20(25(28,29)30)10-14(16)11-31/h2-6,9-10,12H,7-8H2,1H3,(H,34,37)
InChIKeyXGRGLCKPLJNQPL-UHFFFAOYSA-N
MW578.33 g/mol
LogP5.52
Rot. Bonds7

About 4-chloro-N-[2-chloro-6-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide

4-chloro-N-[2-chloro-6-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide (PubChem CID 68603878) has the molecular formula C25H16Cl2F3N5O4 and a molecular weight of 578.33 g/mol. Its IUPAC name is 4-chloro-N-[2-chloro-6-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-chloro-6-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide
PubChem CID68603878
Molecular FormulaC25H16Cl2F3N5O4
Molecular Weight578.33 g/mol
Exact Mass577.05
IUPAC Name4-chloro-N-[2-chloro-6-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1c(Cl)cccc1OCCc1n[nH]c(=O)o1
InChIInChI=1S/C25H16Cl2F3N5O4/c1-35(22-18(27)3-2-4-19(22)38-8-7-21-33-34-24(37)39-21)23(36)13-5-6-17(26)15(9-13)16-12-32-20(25(28,29)30)10-14(16)11-31/h2-6,9-10,12H,7-8H2,1H3,(H,34,37)
InChIKeyXGRGLCKPLJNQPL-UHFFFAOYSA-N
XLogP5.52
TPSA125.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.33
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-chloro-6-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide?
The IUPAC name of 4-chloro-N-[2-chloro-6-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide (CID 68603878) is 4-chloro-N-[2-chloro-6-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide.
What is the SMILES notation for 4-chloro-N-[2-chloro-6-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide?
The canonical SMILES for 4-chloro-N-[2-chloro-6-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide is CN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1c(Cl)cccc1OCCc1n[nH]c(=O)o1.
What is the InChIKey of 4-chloro-N-[2-chloro-6-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide?
The InChIKey is XGRGLCKPLJNQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2F3N5O4/c1-35(22-18(27)3-2-4-19(22)38-8-7-21-33-34-24(37)39-21)23(36)13-5-6-17(26)15(9-13)16-12-32-20(25(28,29)30)10-14(16)11-31/h2-6,9-10,12H,7-8H2,1H3,(H,34,37).
What are the key properties of 4-chloro-N-[2-chloro-6-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide?
4-chloro-N-[2-chloro-6-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide has a molecular weight of 578.33 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-chloro-6-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 68603878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).