4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(2-ethoxy-3-pyridinyl)-N-methylsulfonylbenzamide

C22H18ClF3N2O5S — CID 71612390

IUPAC4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(2-ethoxy-3-pyridinyl)-N-methylsulfonylbenzamide
SMILESCCOc1ncccc1-c1cc(C(=O)NS(C)(=O)=O)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H18ClF3N2O5S/c1-3-32-21-15(5-4-10-27-21)16-11-13(20(29)28-34(2,30)31)6-9-19(16)33-14-7-8-18(23)17(12-14)22(24,25)26/h4-12H,3H2,1-2H3,(H,28,29)
InChIKeyCIRXRTDNXVEJOX-UHFFFAOYSA-N
MW514.91 g/mol
LogP5.30
Rot. Bonds7

About 4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(2-ethoxy-3-pyridinyl)-N-methylsulfonylbenzamide

4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(2-ethoxy-3-pyridinyl)-N-methylsulfonylbenzamide (PubChem CID 71612390) has the molecular formula C22H18ClF3N2O5S and a molecular weight of 514.91 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(2-ethoxy-3-pyridinyl)-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(2-ethoxy-3-pyridinyl)-N-methylsulfonylbenzamide
PubChem CID71612390
Molecular FormulaC22H18ClF3N2O5S
Molecular Weight514.91 g/mol
Exact Mass514.06
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(2-ethoxy-3-pyridinyl)-N-methylsulfonylbenzamide
SMILESCCOc1ncccc1-c1cc(C(=O)NS(C)(=O)=O)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H18ClF3N2O5S/c1-3-32-21-15(5-4-10-27-21)16-11-13(20(29)28-34(2,30)31)6-9-19(16)33-14-7-8-18(23)17(12-14)22(24,25)26/h4-12H,3H2,1-2H3,(H,28,29)
InChIKeyCIRXRTDNXVEJOX-UHFFFAOYSA-N
XLogP5.30
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.91
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(2-ethoxy-3-pyridinyl)-N-methylsulfonylbenzamide 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-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(2-ethoxy-3-pyridinyl)-N-methylsulfonylbenzamide?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(2-ethoxy-3-pyridinyl)-N-methylsulfonylbenzamide (CID 71612390) is 4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(2-ethoxy-3-pyridinyl)-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(2-ethoxy-3-pyridinyl)-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(2-ethoxy-3-pyridinyl)-N-methylsulfonylbenzamide is CCOc1ncccc1-c1cc(C(=O)NS(C)(=O)=O)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(2-ethoxy-3-pyridinyl)-N-methylsulfonylbenzamide?
The InChIKey is CIRXRTDNXVEJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O5S/c1-3-32-21-15(5-4-10-27-21)16-11-13(20(29)28-34(2,30)31)6-9-19(16)33-14-7-8-18(23)17(12-14)22(24,25)26/h4-12H,3H2,1-2H3,(H,28,29).
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(2-ethoxy-3-pyridinyl)-N-methylsulfonylbenzamide?
4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(2-ethoxy-3-pyridinyl)-N-methylsulfonylbenzamide has a molecular weight of 514.91 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(2-ethoxy-3-pyridinyl)-N-methylsulfonylbenzamide is sourced from PubChem (CID 71612390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).