1-[(2-cyano-4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid

C14H14FN3O3 — CID 82017015

IUPAC1-[(2-cyano-4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid
SMILESN#Cc1cc(F)ccc1NC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C14H14FN3O3/c15-11-1-2-12(10(7-11)8-16)17-14(21)18-5-3-9(4-6-18)13(19)20/h1-2,7,9H,3-6H2,(H,17,21)(H,19,20)
InChIKeyUHNZSYHBYLZUPT-UHFFFAOYSA-N
MW291.28 g/mol
LogP2.03
Rot. Bonds2

About 1-[(2-cyano-4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid

1-[(2-cyano-4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid (PubChem CID 82017015) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 1-[(2-cyano-4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-cyano-4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid
PubChem CID82017015
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name1-[(2-cyano-4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid
SMILESN#Cc1cc(F)ccc1NC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C14H14FN3O3/c15-11-1-2-12(10(7-11)8-16)17-14(21)18-5-3-9(4-6-18)13(19)20/h1-2,7,9H,3-6H2,(H,17,21)(H,19,20)
InChIKeyUHNZSYHBYLZUPT-UHFFFAOYSA-N
XLogP2.03
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 82015860
N-(2-cyano-4-fluorophenyl)pyrrolidine-1-carboxamide
CID 78839911
N-(2-cyano-4-fluorophenyl)-4-methylpiperidine-1-carboxamide
CID 78839686
1-[(2,4-difluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16770140
N-(2-cyano-4-fluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 78839934
1-[(2-cyano-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782955
1-[(3-cyano-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122087279
N-(2,4-difluorophenyl)-4-(4-fluorobenzoyl)piperidine-1-carboxamide
CID 24761982
cis-(1R,3S)-3-[(2-cyano-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319928
4-[(2-cyano-4-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906656
(3S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 82698088
4-(2-cyanophenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 3758236

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyano-4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-cyano-4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid (CID 82017015) is 1-[(2-cyano-4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-cyano-4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-cyano-4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid is N#Cc1cc(F)ccc1NC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(2-cyano-4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is UHNZSYHBYLZUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c15-11-1-2-12(10(7-11)8-16)17-14(21)18-5-3-9(4-6-18)13(19)20/h1-2,7,9H,3-6H2,(H,17,21)(H,19,20).
What are the key properties of 1-[(2-cyano-4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid?
1-[(2-cyano-4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 291.28 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyano-4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 82017015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).