N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)phenoxy]methyl]isoquinoline-6-carboxamide

C28H25F3N2O5S — CID 135332646

IUPACN-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)phenoxy]methyl]isoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc(C(CO)NC(=O)c2ccc3c(COc4ccc(C(F)(F)F)cc4)nccc3c2)cc1
InChIInChI=1S/C28H25F3N2O5S/c1-2-39(36,37)23-10-3-18(4-11-23)25(16-34)33-27(35)20-5-12-24-19(15-20)13-14-32-26(24)17-38-22-8-6-21(7-9-22)28(29,30)31/h3-15,25,34H,2,16-17H2,1H3,(H,33,35)
InChIKeyBKLOTCUSTNQTSP-UHFFFAOYSA-N
MW558.58 g/mol
LogP5.09
Rot. Bonds9

About N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)phenoxy]methyl]isoquinoline-6-carboxamide

N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)phenoxy]methyl]isoquinoline-6-carboxamide (PubChem CID 135332646) has the molecular formula C28H25F3N2O5S and a molecular weight of 558.58 g/mol. Its IUPAC name is N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)phenoxy]methyl]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)phenoxy]methyl]isoquinoline-6-carboxamide
PubChem CID135332646
Molecular FormulaC28H25F3N2O5S
Molecular Weight558.58 g/mol
Exact Mass558.14
IUPAC NameN-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)phenoxy]methyl]isoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc(C(CO)NC(=O)c2ccc3c(COc4ccc(C(F)(F)F)cc4)nccc3c2)cc1
InChIInChI=1S/C28H25F3N2O5S/c1-2-39(36,37)23-10-3-18(4-11-23)25(16-34)33-27(35)20-5-12-24-19(15-20)13-14-32-26(24)17-38-22-8-6-21(7-9-22)28(29,30)31/h3-15,25,34H,2,16-17H2,1H3,(H,33,35)
InChIKeyBKLOTCUSTNQTSP-UHFFFAOYSA-N
XLogP5.09
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3-Pyridyloxymethyl)-2-(2-trifluoromethylphenyl)benzoyl]methionine
CID 10839225
N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid
CID 44536249
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]benzamide
CID 164615855
N-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155213929
N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide
CID 155214266
5-[(2,5-Difluorophenyl)[(4-ethoxyphenyl)sulfonyl]methyl]-N-(2-hydroxyethyl)-4-methylpyridine-2-carboxamide
CID 57736417
N-[4-(benzenesulfonyl)-2-methyl-3-oxobutan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide
CID 58370255
(3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[6-(hydroxymethyl)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59604547
N-ethyl-5-[4-(3-fluoro-2-methyl-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridine-2-carboxamide
CID 59604716
(3-fluoro-2-methyl-4-methylsulfonylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 68772305
2-[3-[3-[3-[8-(Trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropylcarbamoyl]benzoic acid
CID 68876830
2-Acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoic acid
CID 68930831

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)phenoxy]methyl]isoquinoline-6-carboxamide?
The IUPAC name of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)phenoxy]methyl]isoquinoline-6-carboxamide (CID 135332646) is N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)phenoxy]methyl]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)phenoxy]methyl]isoquinoline-6-carboxamide?
The canonical SMILES for N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)phenoxy]methyl]isoquinoline-6-carboxamide is CCS(=O)(=O)c1ccc(C(CO)NC(=O)c2ccc3c(COc4ccc(C(F)(F)F)cc4)nccc3c2)cc1.
What is the InChIKey of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)phenoxy]methyl]isoquinoline-6-carboxamide?
The InChIKey is BKLOTCUSTNQTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O5S/c1-2-39(36,37)23-10-3-18(4-11-23)25(16-34)33-27(35)20-5-12-24-19(15-20)13-14-32-26(24)17-38-22-8-6-21(7-9-22)28(29,30)31/h3-15,25,34H,2,16-17H2,1H3,(H,33,35).
What are the key properties of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)phenoxy]methyl]isoquinoline-6-carboxamide?
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)phenoxy]methyl]isoquinoline-6-carboxamide has a molecular weight of 558.58 g/mol, XLogP of 5.09, 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]-1-[[4-(trifluoromethyl)phenoxy]methyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 135332646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).