N-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide

C26H21F3N2O4S — CID 146193459

IUPACN-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(Oc4ccc(C(F)(F)F)cc4)nccc3c2)cc1
InChIInChI=1S/C26H21F3N2O4S/c1-2-36(33,34)22-10-3-17(4-11-22)16-31-24(32)19-5-12-23-18(15-19)13-14-30-25(23)35-21-8-6-20(7-9-21)26(27,28)29/h3-15H,2,16H2,1H3,(H,31,32)
InChIKeyYYSOOQPFRDSMAU-UHFFFAOYSA-N
MW514.53 g/mol
LogP5.77
Rot. Bonds7

About N-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide (PubChem CID 146193459) has the molecular formula C26H21F3N2O4S and a molecular weight of 514.53 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide
PubChem CID146193459
Molecular FormulaC26H21F3N2O4S
Molecular Weight514.53 g/mol
Exact Mass514.12
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(Oc4ccc(C(F)(F)F)cc4)nccc3c2)cc1
InChIInChI=1S/C26H21F3N2O4S/c1-2-36(33,34)22-10-3-17(4-11-22)16-31-24(32)19-5-12-23-18(15-19)13-14-30-25(23)35-21-8-6-20(7-9-21)26(27,28)29/h3-15H,2,16H2,1H3,(H,31,32)
InChIKeyYYSOOQPFRDSMAU-UHFFFAOYSA-N
XLogP5.77
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide 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 N-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide (CID 146193459) is N-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(Oc4ccc(C(F)(F)F)cc4)nccc3c2)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide?
The InChIKey is YYSOOQPFRDSMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O4S/c1-2-36(33,34)22-10-3-17(4-11-22)16-31-24(32)19-5-12-23-18(15-19)13-14-30-25(23)35-21-8-6-20(7-9-21)26(27,28)29/h3-15H,2,16H2,1H3,(H,31,32).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide has a molecular weight of 514.53 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide is sourced from PubChem (CID 146193459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).