4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluoro-N-methylsulfonyl-5-(2-propoxy-3-pyridinyl)benzamide

C23H19ClF4N2O6S — CID 71610529

IUPAC4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluoro-N-methylsulfonyl-5-(2-propoxy-3-pyridinyl)benzamide
SMILESCCCOc1ncccc1-c1cc(C(=O)NS(C)(=O)=O)c(F)cc1Oc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H19ClF4N2O6S/c1-3-9-34-22-14(5-4-8-29-22)15-11-16(21(31)30-37(2,32)33)18(25)12-20(15)35-13-6-7-19(17(24)10-13)36-23(26,27)28/h4-8,10-12H,3,9H2,1-2H3,(H,30,31)
InChIKeyPGNUTLXDYLXYCO-UHFFFAOYSA-N
MW562.93 g/mol
LogP5.71
Rot. Bonds9

About 4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluoro-N-methylsulfonyl-5-(2-propoxy-3-pyridinyl)benzamide

4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluoro-N-methylsulfonyl-5-(2-propoxy-3-pyridinyl)benzamide (PubChem CID 71610529) has the molecular formula C23H19ClF4N2O6S and a molecular weight of 562.93 g/mol. Its IUPAC name is 4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluoro-N-methylsulfonyl-5-(2-propoxy-3-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluoro-N-methylsulfonyl-5-(2-propoxy-3-pyridinyl)benzamide
PubChem CID71610529
Molecular FormulaC23H19ClF4N2O6S
Molecular Weight562.93 g/mol
Exact Mass562.06
IUPAC Name4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluoro-N-methylsulfonyl-5-(2-propoxy-3-pyridinyl)benzamide
SMILESCCCOc1ncccc1-c1cc(C(=O)NS(C)(=O)=O)c(F)cc1Oc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H19ClF4N2O6S/c1-3-9-34-22-14(5-4-8-29-22)15-11-16(21(31)30-37(2,32)33)18(25)12-20(15)35-13-6-7-19(17(24)10-13)36-23(26,27)28/h4-8,10-12H,3,9H2,1-2H3,(H,30,31)
InChIKeyPGNUTLXDYLXYCO-UHFFFAOYSA-N
XLogP5.71
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.93
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluoro-N-methylsulfonyl-5-(2-propoxy-3-pyridinyl)benzamide?
The IUPAC name of 4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluoro-N-methylsulfonyl-5-(2-propoxy-3-pyridinyl)benzamide (CID 71610529) is 4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluoro-N-methylsulfonyl-5-(2-propoxy-3-pyridinyl)benzamide.
What is the SMILES notation for 4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluoro-N-methylsulfonyl-5-(2-propoxy-3-pyridinyl)benzamide?
The canonical SMILES for 4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluoro-N-methylsulfonyl-5-(2-propoxy-3-pyridinyl)benzamide is CCCOc1ncccc1-c1cc(C(=O)NS(C)(=O)=O)c(F)cc1Oc1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluoro-N-methylsulfonyl-5-(2-propoxy-3-pyridinyl)benzamide?
The InChIKey is PGNUTLXDYLXYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF4N2O6S/c1-3-9-34-22-14(5-4-8-29-22)15-11-16(21(31)30-37(2,32)33)18(25)12-20(15)35-13-6-7-19(17(24)10-13)36-23(26,27)28/h4-8,10-12H,3,9H2,1-2H3,(H,30,31).
What are the key properties of 4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluoro-N-methylsulfonyl-5-(2-propoxy-3-pyridinyl)benzamide?
4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluoro-N-methylsulfonyl-5-(2-propoxy-3-pyridinyl)benzamide has a molecular weight of 562.93 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluoro-N-methylsulfonyl-5-(2-propoxy-3-pyridinyl)benzamide is sourced from PubChem (CID 71610529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).