1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylic acid

C21H23F3N4O4 — CID 68843959

IUPAC1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylic acid
SMILESN#Cc1cc(C(=O)CCC(F)(F)F)c(CN2CCCC2=O)nc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C21H23F3N4O4/c22-21(23,24)6-3-17(29)15-10-14(11-25)19(27-8-4-13(5-9-27)20(31)32)26-16(15)12-28-7-1-2-18(28)30/h10,13H,1-9,12H2,(H,31,32)
InChIKeyMBHIMIKZRXHQSN-UHFFFAOYSA-N
MW452.43 g/mol
LogP2.90
Rot. Bonds7

About 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylic acid

1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 68843959) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID68843959
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Name1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylic acid
SMILESN#Cc1cc(C(=O)CCC(F)(F)F)c(CN2CCCC2=O)nc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C21H23F3N4O4/c22-21(23,24)6-3-17(29)15-10-14(11-25)19(27-8-4-13(5-9-27)20(31)32)26-16(15)12-28-7-1-2-18(28)30/h10,13H,1-9,12H2,(H,31,32)
InChIKeyMBHIMIKZRXHQSN-UHFFFAOYSA-N
XLogP2.90
TPSA114.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]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

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylic acid (CID 68843959) is 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylic acid is N#Cc1cc(C(=O)CCC(F)(F)F)c(CN2CCCC2=O)nc1N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is MBHIMIKZRXHQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c22-21(23,24)6-3-17(29)15-10-14(11-25)19(27-8-4-13(5-9-27)20(31)32)26-16(15)12-28-7-1-2-18(28)30/h10,13H,1-9,12H2,(H,31,32).
What are the key properties of 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylic acid?
1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 452.43 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 68843959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).