N-[4-[[3-hydroxy-2-(hydroxymethyl)cyclopentyl]methyl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide

C25H22F6N2O4 — CID 58525658

IUPACN-[4-[[3-hydroxy-2-(hydroxymethyl)cyclopentyl]methyl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESO=C(Nc1ccc(CC2CCC(O)C2CO)cc1C(F)(F)F)c1c[nH]c2cccc(C(F)(F)F)c2c1=O
InChIInChI=1S/C25H22F6N2O4/c26-24(27,28)16-2-1-3-19-21(16)22(36)14(10-32-19)23(37)33-18-6-4-12(9-17(18)25(29,30)31)8-13-5-7-20(35)15(13)11-34/h1-4,6,9-10,13,15,20,34-35H,5,7-8,11H2,(H,32,36)(H,33,37)
InChIKeyCGKZWVYBGQEXJP-UHFFFAOYSA-N
MW528.45 g/mol
LogP4.74
Rot. Bonds5

About N-[4-[[3-hydroxy-2-(hydroxymethyl)cyclopentyl]methyl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide

N-[4-[[3-hydroxy-2-(hydroxymethyl)cyclopentyl]methyl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide (PubChem CID 58525658) has the molecular formula C25H22F6N2O4 and a molecular weight of 528.45 g/mol. Its IUPAC name is N-[4-[[3-hydroxy-2-(hydroxymethyl)cyclopentyl]methyl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-hydroxy-2-(hydroxymethyl)cyclopentyl]methyl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide
PubChem CID58525658
Molecular FormulaC25H22F6N2O4
Molecular Weight528.45 g/mol
Exact Mass528.15
IUPAC NameN-[4-[[3-hydroxy-2-(hydroxymethyl)cyclopentyl]methyl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESO=C(Nc1ccc(CC2CCC(O)C2CO)cc1C(F)(F)F)c1c[nH]c2cccc(C(F)(F)F)c2c1=O
InChIInChI=1S/C25H22F6N2O4/c26-24(27,28)16-2-1-3-19-21(16)22(36)14(10-32-19)23(37)33-18-6-4-12(9-17(18)25(29,30)31)8-13-5-7-20(35)15(13)11-34/h1-4,6,9-10,13,15,20,34-35H,5,7-8,11H2,(H,32,36)(H,33,37)
InChIKeyCGKZWVYBGQEXJP-UHFFFAOYSA-N
XLogP4.74
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.45
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(2S,5R)-2,5-dihydroxy-7-azabicyclo[2.2.1]heptan-7-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 88883199
N-[4-amino-2-(trifluoromethyl)phenyl]-5-hydroxy-4-oxo-1H-quinoline-3-carboxamide
CID 139455131
N-[4-[2-(oxiran-2-yl)-1,3-oxazinan-3-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 123172754
N-[4-(7-methyl-7-azoniabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 163549023
3-acetyl-5-(trifluoromethyl)-1H-quinolin-4-one
CID 58281407
N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide
CID 46194557
N-[4-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-methyl-4-oxo-1H-quinoline-3-carboxamide;4-oxo-N-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide
CID 159229170
6-fluoro-4-oxo-N-[4-propan-2-yl-2-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide
CID 53245935
methyl 1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 53246760
N-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-methoxy-4-oxo-1H-quinoline-3-carboxamide;4-oxo-N-[4-piperidin-1-yl-2-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide
CID 161251623
N-[4-(3,3-dimethylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-methoxy-4-oxo-1H-quinoline-3-carboxamide
CID 53247008
N-(5-tert-butyl-1H-indol-6-yl)-5-methyl-4-oxo-1H-quinoline-3-carboxamide
CID 53246179

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-hydroxy-2-(hydroxymethyl)cyclopentyl]methyl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The IUPAC name of N-[4-[[3-hydroxy-2-(hydroxymethyl)cyclopentyl]methyl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide (CID 58525658) is N-[4-[[3-hydroxy-2-(hydroxymethyl)cyclopentyl]methyl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[4-[[3-hydroxy-2-(hydroxymethyl)cyclopentyl]methyl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[4-[[3-hydroxy-2-(hydroxymethyl)cyclopentyl]methyl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide is O=C(Nc1ccc(CC2CCC(O)C2CO)cc1C(F)(F)F)c1c[nH]c2cccc(C(F)(F)F)c2c1=O.
What is the InChIKey of N-[4-[[3-hydroxy-2-(hydroxymethyl)cyclopentyl]methyl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The InChIKey is CGKZWVYBGQEXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N2O4/c26-24(27,28)16-2-1-3-19-21(16)22(36)14(10-32-19)23(37)33-18-6-4-12(9-17(18)25(29,30)31)8-13-5-7-20(35)15(13)11-34/h1-4,6,9-10,13,15,20,34-35H,5,7-8,11H2,(H,32,36)(H,33,37).
What are the key properties of N-[4-[[3-hydroxy-2-(hydroxymethyl)cyclopentyl]methyl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide?
N-[4-[[3-hydroxy-2-(hydroxymethyl)cyclopentyl]methyl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide has a molecular weight of 528.45 g/mol, XLogP of 4.74, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-hydroxy-2-(hydroxymethyl)cyclopentyl]methyl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide is sourced from PubChem (CID 58525658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).