1-(3-cyano-6,7,8-trifluoroquinolin-4-yl)piperidine-4-carboxylic acid

C16H12F3N3O2 — CID 122047345

IUPAC1-(3-cyano-6,7,8-trifluoroquinolin-4-yl)piperidine-4-carboxylic acid
SMILESN#Cc1cnc2c(F)c(F)c(F)cc2c1N1CCC(C(=O)O)CC1
InChIInChI=1S/C16H12F3N3O2/c17-11-5-10-14(13(19)12(11)18)21-7-9(6-20)15(10)22-3-1-8(2-4-22)16(23)24/h5,7-8H,1-4H2,(H,23,24)
InChIKeyZWRPJWXXEZKHDV-UHFFFAOYSA-N
MW335.29 g/mol
LogP2.82
Rot. Bonds2

About 1-(3-cyano-6,7,8-trifluoroquinolin-4-yl)piperidine-4-carboxylic acid

1-(3-cyano-6,7,8-trifluoroquinolin-4-yl)piperidine-4-carboxylic acid (PubChem CID 122047345) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 1-(3-cyano-6,7,8-trifluoroquinolin-4-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyano-6,7,8-trifluoroquinolin-4-yl)piperidine-4-carboxylic acid
PubChem CID122047345
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name1-(3-cyano-6,7,8-trifluoroquinolin-4-yl)piperidine-4-carboxylic acid
SMILESN#Cc1cnc2c(F)c(F)c(F)cc2c1N1CCC(C(=O)O)CC1
InChIInChI=1S/C16H12F3N3O2/c17-11-5-10-14(13(19)12(11)18)21-7-9(6-20)15(10)22-3-1-8(2-4-22)16(23)24/h5,7-8H,1-4H2,(H,23,24)
InChIKeyZWRPJWXXEZKHDV-UHFFFAOYSA-N
XLogP2.82
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-(3-cyano-6,7,8-trifluoroquinolin-4-yl)piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,7,8-trifluoro-4-[4-(triazol-1-ylmethyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 100672240
N-[1-(3-cyano-6-fluoro-8-methylquinolin-4-yl)piperidin-4-yl]cyclopropanecarboxamide
CID 127358888
6-fluoro-8-methyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 133317309
2-[1-(3-cyano-6-fluoro-8-methylquinolin-4-yl)piperidin-4-yl]acetamide
CID 133318098
6-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133316889
1-(3-cyano-6-methylquinolin-4-yl)-N-(3,4-difluorophenyl)piperidine-4-carboxamide
CID 53002667
6-methyl-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 53002630
6,7-difluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxyquinoline-3-carbonitrile
CID 162652580
1-[3-cyano-6-(difluoromethoxy)quinolin-4-yl]-N-methylpiperidine-4-carboxamide
CID 96559315
5-chloro-8-fluoro-4-[4-(4-methoxybenzoyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 112840427
1-(3-cyano-6-methylquinolin-4-yl)azetidine-3-carboxylic acid
CID 122064366
1-(3-cyanoquinolin-4-yl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 133317144

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-6,7,8-trifluoroquinolin-4-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(3-cyano-6,7,8-trifluoroquinolin-4-yl)piperidine-4-carboxylic acid (CID 122047345) is 1-(3-cyano-6,7,8-trifluoroquinolin-4-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-cyano-6,7,8-trifluoroquinolin-4-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-cyano-6,7,8-trifluoroquinolin-4-yl)piperidine-4-carboxylic acid is N#Cc1cnc2c(F)c(F)c(F)cc2c1N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-(3-cyano-6,7,8-trifluoroquinolin-4-yl)piperidine-4-carboxylic acid?
The InChIKey is ZWRPJWXXEZKHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c17-11-5-10-14(13(19)12(11)18)21-7-9(6-20)15(10)22-3-1-8(2-4-22)16(23)24/h5,7-8H,1-4H2,(H,23,24).
What are the key properties of 1-(3-cyano-6,7,8-trifluoroquinolin-4-yl)piperidine-4-carboxylic acid?
1-(3-cyano-6,7,8-trifluoroquinolin-4-yl)piperidine-4-carboxylic acid has a molecular weight of 335.29 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-6,7,8-trifluoroquinolin-4-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 122047345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).