N-ethyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide

C26H21F3N2O4S — CID 46225115

IUPACN-ethyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide
SMILESCCNC(=O)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C26H21F3N2O4S/c1-3-30-25(32)21-15-31-24-20(11-6-12-22(24)26(27,28)29)23(21)16-7-4-8-17(13-16)35-18-9-5-10-19(14-18)36(2,33)34/h4-15H,3H2,1-2H3,(H,30,32)
InChIKeySNTQPMQPAACQAY-UHFFFAOYSA-N
MW514.53 g/mol
LogP5.87
Rot. Bonds6

About N-ethyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide

N-ethyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 46225115) has the molecular formula C26H21F3N2O4S and a molecular weight of 514.53 g/mol. Its IUPAC name is N-ethyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID46225115
Molecular FormulaC26H21F3N2O4S
Molecular Weight514.53 g/mol
Exact Mass514.12
IUPAC NameN-ethyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide
SMILESCCNC(=O)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C26H21F3N2O4S/c1-3-30-25(32)21-15-31-24-20(11-6-12-22(24)26(27,28)29)23(21)16-7-4-8-17(13-16)35-18-9-5-10-19(14-18)36(2,33)34/h4-15H,3H2,1-2H3,(H,30,32)
InChIKeySNTQPMQPAACQAY-UHFFFAOYSA-N
XLogP5.87
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of N-ethyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide (CID 46225115) is N-ethyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for N-ethyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for N-ethyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide is CCNC(=O)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of N-ethyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is SNTQPMQPAACQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O4S/c1-3-30-25(32)21-15-31-24-20(11-6-12-22(24)26(27,28)29)23(21)16-7-4-8-17(13-16)35-18-9-5-10-19(14-18)36(2,33)34/h4-15H,3H2,1-2H3,(H,30,32).
What are the key properties of N-ethyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide?
N-ethyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 514.53 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 46225115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).