N-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)cyclohexyl]oxyisoquinoline-6-carboxamide

C26H27F3N2O4S — CID 146193464

IUPACN-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)cyclohexyl]oxyisoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(OC4CCC(C(F)(F)F)CC4)nccc3c2)cc1
InChIInChI=1S/C26H27F3N2O4S/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/h3-5,10-15,20-21H,2,6-9,16H2,1H3,(H,31,32)
InChIKeyOOXQCFVNUSNHGN-UHFFFAOYSA-N
MW520.57 g/mol
LogP5.46
Rot. Bonds7

About N-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)cyclohexyl]oxyisoquinoline-6-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)cyclohexyl]oxyisoquinoline-6-carboxamide (PubChem CID 146193464) has the molecular formula C26H27F3N2O4S and a molecular weight of 520.57 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)cyclohexyl]oxyisoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)cyclohexyl]oxyisoquinoline-6-carboxamide
PubChem CID146193464
Molecular FormulaC26H27F3N2O4S
Molecular Weight520.57 g/mol
Exact Mass520.16
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)cyclohexyl]oxyisoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(OC4CCC(C(F)(F)F)CC4)nccc3c2)cc1
InChIInChI=1S/C26H27F3N2O4S/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/h3-5,10-15,20-21H,2,6-9,16H2,1H3,(H,31,32)
InChIKeyOOXQCFVNUSNHGN-UHFFFAOYSA-N
XLogP5.46
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
CID 45487846
N-isopropyl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide
CID 155214211
N-(3-(methylsulfonyl)benzyl)-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 121363528
N-((4-(aminomethyl)phenyl)sulfonyl)-4-(1-(3-(pyridin-2-yloxy)phenyl)ethoxy)-3-(trifluoromethyl)benzamide
CID 176878970
US9828369, Example 56
CID 130446687
N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-2-[4-(trifluoromethoxy)phenoxy]pyridine-4-carboxamide
CID 57658036
N-(4'-Methanesulfonyl-biphenyl-4-ylmethyl)-6-(2,2,2-trifluoro-ethoxy)-nicotinamide
CID 57658241
N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-6-[4-(trifluoromethoxy)phenoxy]pyridine-3-carboxamide
CID 57658274
N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-2-[2-(trifluoromethoxy)phenoxy]pyridine-4-carboxamide
CID 57658298
N-[4-(benzenesulfonyl)-2-methyl-3-oxobutan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide
CID 58370255
[2,6-Difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]phenyl]-(1-ethoxyisoquinolin-5-yl)methanone
CID 118326176
N-[[6-methyl-4-(2-phenylmethoxyphenyl)-3-pyridinyl]methyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 123365682

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)cyclohexyl]oxyisoquinoline-6-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)cyclohexyl]oxyisoquinoline-6-carboxamide (CID 146193464) is N-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)cyclohexyl]oxyisoquinoline-6-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)cyclohexyl]oxyisoquinoline-6-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)cyclohexyl]oxyisoquinoline-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)cyclohexyl]oxyisoquinoline-6-carboxamide?
The InChIKey is OOXQCFVNUSNHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O4S/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/h3-5,10-15,20-21H,2,6-9,16H2,1H3,(H,31,32).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)cyclohexyl]oxyisoquinoline-6-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-1-[4-(trifluoromethyl)cyclohexyl]oxyisoquinoline-6-carboxamide has a molecular weight of 520.57 g/mol, XLogP of 5.46, 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)cyclohexyl]oxyisoquinoline-6-carboxamide is sourced from PubChem (CID 146193464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).