N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide

C29H27F3N2O5S — CID 135332736

IUPACN-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide
SMILESCCS(=O)(=O)c1ccc(C(CO)NC(=O)c2ccc3c(OCc4ccc(C(F)(F)F)cc4)cc(C)nc3c2)cc1
InChIInChI=1S/C29H27F3N2O5S/c1-3-40(37,38)23-11-6-20(7-12-23)26(16-35)34-28(36)21-8-13-24-25(15-21)33-18(2)14-27(24)39-17-19-4-9-22(10-5-19)29(30,31)32/h4-15,26,35H,3,16-17H2,1-2H3,(H,34,36)
InChIKeyVIVLIVDEPCYXNX-UHFFFAOYSA-N
MW572.61 g/mol
LogP5.40
Rot. Bonds9

About N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide

N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide (PubChem CID 135332736) has the molecular formula C29H27F3N2O5S and a molecular weight of 572.61 g/mol. Its IUPAC name is N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide.

Molecular Properties

Compound NameN-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide
PubChem CID135332736
Molecular FormulaC29H27F3N2O5S
Molecular Weight572.61 g/mol
Exact Mass572.16
IUPAC NameN-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide
SMILESCCS(=O)(=O)c1ccc(C(CO)NC(=O)c2ccc3c(OCc4ccc(C(F)(F)F)cc4)cc(C)nc3c2)cc1
InChIInChI=1S/C29H27F3N2O5S/c1-3-40(37,38)23-11-6-20(7-12-23)26(16-35)34-28(36)21-8-13-24-25(15-21)33-18(2)14-27(24)39-17-19-4-9-22(10-5-19)29(30,31)32/h4-15,26,35H,3,16-17H2,1-2H3,(H,34,36)
InChIKeyVIVLIVDEPCYXNX-UHFFFAOYSA-N
XLogP5.40
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.61
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-ethoxy-3-(methylsulfinyl)-2-phenyl-N-((S)-1-phenylpropyl)quinoline-4-carboxamide
CID 53320155
2-[3-(propan-2-yloxy)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide
CID 2220654
2-[(4-Ethoxyphenyl)sulfanyl]-N-(1-phenylethyl)quinoline-4-carboxamide
CID 4069977
[(6-{[(4-Ethoxyphenyl)amino]carbonyl}-1,2,3,4-tetrahydroacridin-9-yl)thio]acetic acid
CID 16008815
2-[(4-Ethoxyphenyl)sulfanyl]-N-[(4-methylphenyl)methyl]quinoline-4-carboxamide
CID 3623411
2-[(6-{[(2-Methoxyphenyl)methyl]carbamoyl}-1,2,3,4-tetrahydroacridin-9-YL)sulfanyl]acetic acid
CID 6622413
2-Acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoic acid
CID 68930831
4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]-N-(trifluoromethylsulfonyl)quinoline-7-carboxamide
CID 70162714
3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylethyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 123149924
3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide
CID 123207310
7-ethoxy-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 123347853
6-ethylsulfonyl-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-7-methoxy-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide
CID 123372101

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide?
The IUPAC name of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide (CID 135332736) is N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide.
What is the SMILES notation for N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide?
The canonical SMILES for N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide is CCS(=O)(=O)c1ccc(C(CO)NC(=O)c2ccc3c(OCc4ccc(C(F)(F)F)cc4)cc(C)nc3c2)cc1.
What is the InChIKey of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide?
The InChIKey is VIVLIVDEPCYXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O5S/c1-3-40(37,38)23-11-6-20(7-12-23)26(16-35)34-28(36)21-8-13-24-25(15-21)33-18(2)14-27(24)39-17-19-4-9-22(10-5-19)29(30,31)32/h4-15,26,35H,3,16-17H2,1-2H3,(H,34,36).
What are the key properties of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide?
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide has a molecular weight of 572.61 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide is sourced from PubChem (CID 135332736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).