4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid

C13H17F3N2O3 — CID 79191688

IUPAC4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CC(NC(=O)N2CCCC(C(F)(F)F)C2)C1
InChIInChI=1S/C13H17F3N2O3/c14-13(15,16)9-2-1-5-18(7-9)12(21)17-10-4-3-8(6-10)11(19)20/h3-4,8-10H,1-2,5-7H2,(H,17,21)(H,19,20)
InChIKeyNHEBVWDOAAOOCS-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.00
Rot. Bonds2

About 4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid

4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79191688) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79191688
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CC(NC(=O)N2CCCC(C(F)(F)F)C2)C1
InChIInChI=1S/C13H17F3N2O3/c14-13(15,16)9-2-1-5-18(7-9)12(21)17-10-4-3-8(6-10)11(19)20/h3-4,8-10H,1-2,5-7H2,(H,17,21)(H,19,20)
InChIKeyNHEBVWDOAAOOCS-UHFFFAOYSA-N
XLogP2.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid (CID 79191688) is 4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid is O=C(O)C1C=CC(NC(=O)N2CCCC(C(F)(F)F)C2)C1.
What is the InChIKey of 4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is NHEBVWDOAAOOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c14-13(15,16)9-2-1-5-18(7-9)12(21)17-10-4-3-8(6-10)11(19)20/h3-4,8-10H,1-2,5-7H2,(H,17,21)(H,19,20).
What are the key properties of 4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid?
4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 306.28 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79191688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).