2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetic acid

C13H12ClF3N2O2 — CID 1477081

IUPAC2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetic acid
SMILESO=C(O)C=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C13H12ClF3N2O2/c14-10-6-9(13(15,16)17)7-18-12(10)19-3-1-8(2-4-19)5-11(20)21/h5-7H,1-4H2,(H,20,21)
InChIKeyVYKMQAXIWKQFHS-UHFFFAOYSA-N
MW320.70 g/mol
LogP3.37
Rot. Bonds2

About 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetic acid

2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetic acid (PubChem CID 1477081) has the molecular formula C13H12ClF3N2O2 and a molecular weight of 320.70 g/mol. Its IUPAC name is 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetic acid.

Molecular Properties

Compound Name2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetic acid
PubChem CID1477081
Molecular FormulaC13H12ClF3N2O2
Molecular Weight320.70 g/mol
Exact Mass320.05
IUPAC Name2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetic acid
SMILESO=C(O)C=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C13H12ClF3N2O2/c14-10-6-9(13(15,16)17)7-18-12(10)19-3-1-8(2-4-19)5-11(20)21/h5-7H,1-4H2,(H,20,21)
InChIKeyVYKMQAXIWKQFHS-UHFFFAOYSA-N
XLogP3.37
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.70
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetic acid?
The IUPAC name of 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetic acid (CID 1477081) is 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetic acid.
What is the SMILES notation for 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetic acid?
The canonical SMILES for 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetic acid is O=C(O)C=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetic acid?
The InChIKey is VYKMQAXIWKQFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2O2/c14-10-6-9(13(15,16)17)7-18-12(10)19-3-1-8(2-4-19)5-11(20)21/h5-7H,1-4H2,(H,20,21).
What are the key properties of 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetic acid?
2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetic acid has a molecular weight of 320.70 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetic acid is sourced from PubChem (CID 1477081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).