5-[3-(trifluoromethyl)-5-(4,4,4-trifluoro-2-oxobutyl)piperidin-1-yl]quinoline-8-carbonitrile

C20H17F6N3O — CID 148902518

IUPAC5-[3-(trifluoromethyl)-5-(4,4,4-trifluoro-2-oxobutyl)piperidin-1-yl]quinoline-8-carbonitrile
SMILESN#Cc1ccc(N2CC(CC(=O)CC(F)(F)F)CC(C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C20H17F6N3O/c21-19(22,23)8-15(30)7-12-6-14(20(24,25)26)11-29(10-12)17-4-3-13(9-27)18-16(17)2-1-5-28-18/h1-5,12,14H,6-8,10-11H2
InChIKeyPHBMDMVUHKFUPV-UHFFFAOYSA-N
MW429.36 g/mol
LogP5.02
Rot. Bonds4

About 5-[3-(trifluoromethyl)-5-(4,4,4-trifluoro-2-oxobutyl)piperidin-1-yl]quinoline-8-carbonitrile

5-[3-(trifluoromethyl)-5-(4,4,4-trifluoro-2-oxobutyl)piperidin-1-yl]quinoline-8-carbonitrile (PubChem CID 148902518) has the molecular formula C20H17F6N3O and a molecular weight of 429.36 g/mol. Its IUPAC name is 5-[3-(trifluoromethyl)-5-(4,4,4-trifluoro-2-oxobutyl)piperidin-1-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[3-(trifluoromethyl)-5-(4,4,4-trifluoro-2-oxobutyl)piperidin-1-yl]quinoline-8-carbonitrile
PubChem CID148902518
Molecular FormulaC20H17F6N3O
Molecular Weight429.36 g/mol
Exact Mass429.13
IUPAC Name5-[3-(trifluoromethyl)-5-(4,4,4-trifluoro-2-oxobutyl)piperidin-1-yl]quinoline-8-carbonitrile
SMILESN#Cc1ccc(N2CC(CC(=O)CC(F)(F)F)CC(C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C20H17F6N3O/c21-19(22,23)8-15(30)7-12-6-14(20(24,25)26)11-29(10-12)17-4-3-13(9-27)18-16(17)2-1-5-28-18/h1-5,12,14H,6-8,10-11H2
InChIKeyPHBMDMVUHKFUPV-UHFFFAOYSA-N
XLogP5.02
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.36
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3R,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;hydrochloride
CID 169078024
N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide
CID 129240626
5-[3-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
CID 164852052
(3S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3-fluoropyrrolidine-3-carboxamide
CID 146329558
N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(3,3-dimethylpyrrolidin-1-yl)acetamide
CID 145336540
N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide
CID 162468267
5-[(3R,5S)-3-(piperidin-3-ylmethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
CID 146329663
5-[(2S,6R)-2-(hydroxymethyl)-6-(trifluoromethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 146316832
5-[(3S,5S)-3-methyl-5-[(3R)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile
CID 158441484
5-[(3S,5S)-3-methyl-5-[(3S)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile
CID 158441485
(3S,4S)-1-(8-cyanoquinolin-5-yl)-N-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 146440477
tert-butyl (2S)-2-[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 152676520

Frequently Asked Questions

What is the IUPAC name of 5-[3-(trifluoromethyl)-5-(4,4,4-trifluoro-2-oxobutyl)piperidin-1-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[3-(trifluoromethyl)-5-(4,4,4-trifluoro-2-oxobutyl)piperidin-1-yl]quinoline-8-carbonitrile (CID 148902518) is 5-[3-(trifluoromethyl)-5-(4,4,4-trifluoro-2-oxobutyl)piperidin-1-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[3-(trifluoromethyl)-5-(4,4,4-trifluoro-2-oxobutyl)piperidin-1-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[3-(trifluoromethyl)-5-(4,4,4-trifluoro-2-oxobutyl)piperidin-1-yl]quinoline-8-carbonitrile is N#Cc1ccc(N2CC(CC(=O)CC(F)(F)F)CC(C(F)(F)F)C2)c2cccnc12.
What is the InChIKey of 5-[3-(trifluoromethyl)-5-(4,4,4-trifluoro-2-oxobutyl)piperidin-1-yl]quinoline-8-carbonitrile?
The InChIKey is PHBMDMVUHKFUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N3O/c21-19(22,23)8-15(30)7-12-6-14(20(24,25)26)11-29(10-12)17-4-3-13(9-27)18-16(17)2-1-5-28-18/h1-5,12,14H,6-8,10-11H2.
What are the key properties of 5-[3-(trifluoromethyl)-5-(4,4,4-trifluoro-2-oxobutyl)piperidin-1-yl]quinoline-8-carbonitrile?
5-[3-(trifluoromethyl)-5-(4,4,4-trifluoro-2-oxobutyl)piperidin-1-yl]quinoline-8-carbonitrile has a molecular weight of 429.36 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(trifluoromethyl)-5-(4,4,4-trifluoro-2-oxobutyl)piperidin-1-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 148902518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).