5-[3-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile

C16H14F3N3 — CID 164852052

IUPAC5-[3-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
SMILESN#Cc1ccc(N2CCCC(C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C16H14F3N3/c17-16(18,19)12-3-2-8-22(10-12)14-6-5-11(9-20)15-13(14)4-1-7-21-15/h1,4-7,12H,2-3,8,10H2
InChIKeyBDHVZYKGLSOEFJ-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.89
Rot. Bonds1

About 5-[3-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile

5-[3-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile (PubChem CID 164852052) has the molecular formula C16H14F3N3 and a molecular weight of 305.30 g/mol. Its IUPAC name is 5-[3-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[3-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
PubChem CID164852052
Molecular FormulaC16H14F3N3
Molecular Weight305.30 g/mol
Exact Mass305.11
IUPAC Name5-[3-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
SMILESN#Cc1ccc(N2CCCC(C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C16H14F3N3/c17-16(18,19)12-3-2-8-22(10-12)14-6-5-11(9-20)15-13(14)4-1-7-21-15/h1,4-7,12H,2-3,8,10H2
InChIKeyBDHVZYKGLSOEFJ-UHFFFAOYSA-N
XLogP3.89
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3R,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;hydrochloride
CID 169078024
2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 60677832
5-(3-formylpyrrolidin-1-yl)quinoline-8-carbonitrile
CID 146440660
5-[3-(trifluoromethyl)-5-(4,4,4-trifluoro-2-oxobutyl)piperidin-1-yl]quinoline-8-carbonitrile
CID 148902518
5-[(3R,5S)-3-(piperidin-3-ylmethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
CID 146329663
tert-butyl (2S)-2-[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 152676520
3-[3-(trifluoromethyl)piperidin-1-yl]pyridin-2-amine
CID 104540507
N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide
CID 129240626
5-[(2S,6R)-2-(hydroxymethyl)-6-(trifluoromethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 146316832
1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine
CID 153398901
N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide
CID 162468267
(3S,4S)-1-(8-cyanoquinolin-5-yl)-N-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 146440477

Frequently Asked Questions

What is the IUPAC name of 5-[3-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[3-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile (CID 164852052) is 5-[3-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[3-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[3-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile is N#Cc1ccc(N2CCCC(C(F)(F)F)C2)c2cccnc12.
What is the InChIKey of 5-[3-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile?
The InChIKey is BDHVZYKGLSOEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3/c17-16(18,19)12-3-2-8-22(10-12)14-6-5-11(9-20)15-13(14)4-1-7-21-15/h1,4-7,12H,2-3,8,10H2.
What are the key properties of 5-[3-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile?
5-[3-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile has a molecular weight of 305.30 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 164852052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).