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

C25H16ClF3N8O2 — CID 68603063

IUPAC4-chloro-N-[2-cyano-6-[2-(2H-tetrazol-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(C#N)cccc1OCCc1nn[nH]n1
InChIInChI=1S/C25H16ClF3N8O2/c1-37(23-15(11-30)3-2-4-20(23)39-8-7-22-33-35-36-34-22)24(38)14-5-6-19(26)17(9-14)18-13-32-21(25(27,28)29)10-16(18)12-31/h2-6,9-10,13H,7-8H2,1H3,(H,33,34,35,36)
InChIKeyANTFOOXDLYPPRN-UHFFFAOYSA-N
MW552.90 g/mol
LogP4.58
Rot. Bonds7

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

4-chloro-N-[2-cyano-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide (PubChem CID 68603063) has the molecular formula C25H16ClF3N8O2 and a molecular weight of 552.90 g/mol. Its IUPAC name is 4-chloro-N-[2-cyano-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-cyano-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide
PubChem CID68603063
Molecular FormulaC25H16ClF3N8O2
Molecular Weight552.90 g/mol
Exact Mass552.10
IUPAC Name4-chloro-N-[2-cyano-6-[2-(2H-tetrazol-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(C#N)cccc1OCCc1nn[nH]n1
InChIInChI=1S/C25H16ClF3N8O2/c1-37(23-15(11-30)3-2-4-20(23)39-8-7-22-33-35-36-34-22)24(38)14-5-6-19(26)17(9-14)18-13-32-21(25(27,28)29)10-16(18)12-31/h2-6,9-10,13H,7-8H2,1H3,(H,33,34,35,36)
InChIKeyANTFOOXDLYPPRN-UHFFFAOYSA-N
XLogP4.58
TPSA144.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.90
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-cyano-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide?
The IUPAC name of 4-chloro-N-[2-cyano-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide (CID 68603063) is 4-chloro-N-[2-cyano-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide.
What is the SMILES notation for 4-chloro-N-[2-cyano-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide?
The canonical SMILES for 4-chloro-N-[2-cyano-6-[2-(2H-tetrazol-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(C#N)cccc1OCCc1nn[nH]n1.
What is the InChIKey of 4-chloro-N-[2-cyano-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide?
The InChIKey is ANTFOOXDLYPPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N8O2/c1-37(23-15(11-30)3-2-4-20(23)39-8-7-22-33-35-36-34-22)24(38)14-5-6-19(26)17(9-14)18-13-32-21(25(27,28)29)10-16(18)12-31/h2-6,9-10,13H,7-8H2,1H3,(H,33,34,35,36).
What are the key properties of 4-chloro-N-[2-cyano-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide?
4-chloro-N-[2-cyano-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide has a molecular weight of 552.90 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-cyano-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 68603063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).