4-(4-formyl-3-methylpiperidin-1-yl)-7-(trifluoromethyl)quinoline-3-carbonitrile

C18H16F3N3O — CID 166814907

IUPAC4-(4-formyl-3-methylpiperidin-1-yl)-7-(trifluoromethyl)quinoline-3-carbonitrile
SMILESCC1CN(c2c(C#N)cnc3cc(C(F)(F)F)ccc23)CCC1C=O
InChIInChI=1S/C18H16F3N3O/c1-11-9-24(5-4-12(11)10-25)17-13(7-22)8-23-16-6-14(18(19,20)21)2-3-15(16)17/h2-3,6,8,10-12H,4-5,9H2,1H3
InChIKeyRLPFEQHJHHBGAX-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.79
Rot. Bonds2

About 4-(4-formyl-3-methylpiperidin-1-yl)-7-(trifluoromethyl)quinoline-3-carbonitrile

4-(4-formyl-3-methylpiperidin-1-yl)-7-(trifluoromethyl)quinoline-3-carbonitrile (PubChem CID 166814907) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is 4-(4-formyl-3-methylpiperidin-1-yl)-7-(trifluoromethyl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-formyl-3-methylpiperidin-1-yl)-7-(trifluoromethyl)quinoline-3-carbonitrile
PubChem CID166814907
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name4-(4-formyl-3-methylpiperidin-1-yl)-7-(trifluoromethyl)quinoline-3-carbonitrile
SMILESCC1CN(c2c(C#N)cnc3cc(C(F)(F)F)ccc23)CCC1C=O
InChIInChI=1S/C18H16F3N3O/c1-11-9-24(5-4-12(11)10-25)17-13(7-22)8-23-16-6-14(18(19,20)21)2-3-15(16)17/h2-3,6,8,10-12H,4-5,9H2,1H3
InChIKeyRLPFEQHJHHBGAX-UHFFFAOYSA-N
XLogP3.79
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-bromo-4-[(3S)-4-formyl-3-methylpiperidin-1-yl]-7-methoxyquinoline-3-carbonitrile
CID 166815037
7-chloro-8-fluoro-4-(4-formyl-3-methylpiperidin-1-yl)quinoline-3-carbonitrile
CID 134275645
tert-butyl 1-(3-cyano-7-methoxyquinolin-4-yl)-3-methylpiperidine-4-carboxylate
CID 142290702
7-(2,2-difluoroethoxy)-4-[3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile
CID 166815112
7-(cyclopropylmethoxy)-4-[3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile
CID 134264834
7-(cyclopropylmethoxy)-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile
CID 134275671
[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)pyrrolidin-3-yl] formate
CID 143371135
4-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]quinoline-3-carbonitrile
CID 133449937
1-[3-chloro-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-ol
CID 94002429
tert-butyl N-[(3S)-1-(3-cyanoquinolin-4-yl)pyrrolidin-3-yl]carbamate
CID 133380947
4-(3-methylpiperazin-1-yl)quinoline-3-carbonitrile
CID 55076424
[(3S,4S)-1-[7-(1,1-difluoroethyl)-3-fluoroquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276093

Frequently Asked Questions

What is the IUPAC name of 4-(4-formyl-3-methylpiperidin-1-yl)-7-(trifluoromethyl)quinoline-3-carbonitrile?
The IUPAC name of 4-(4-formyl-3-methylpiperidin-1-yl)-7-(trifluoromethyl)quinoline-3-carbonitrile (CID 166814907) is 4-(4-formyl-3-methylpiperidin-1-yl)-7-(trifluoromethyl)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-formyl-3-methylpiperidin-1-yl)-7-(trifluoromethyl)quinoline-3-carbonitrile?
The canonical SMILES for 4-(4-formyl-3-methylpiperidin-1-yl)-7-(trifluoromethyl)quinoline-3-carbonitrile is CC1CN(c2c(C#N)cnc3cc(C(F)(F)F)ccc23)CCC1C=O.
What is the InChIKey of 4-(4-formyl-3-methylpiperidin-1-yl)-7-(trifluoromethyl)quinoline-3-carbonitrile?
The InChIKey is RLPFEQHJHHBGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O/c1-11-9-24(5-4-12(11)10-25)17-13(7-22)8-23-16-6-14(18(19,20)21)2-3-15(16)17/h2-3,6,8,10-12H,4-5,9H2,1H3.
What are the key properties of 4-(4-formyl-3-methylpiperidin-1-yl)-7-(trifluoromethyl)quinoline-3-carbonitrile?
4-(4-formyl-3-methylpiperidin-1-yl)-7-(trifluoromethyl)quinoline-3-carbonitrile has a molecular weight of 347.34 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formyl-3-methylpiperidin-1-yl)-7-(trifluoromethyl)quinoline-3-carbonitrile is sourced from PubChem (CID 166814907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).