(E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

C12H11F3N2O3 — CID 107525886

IUPAC(E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccnc1C(=O)NCCC(F)(F)F
InChIInChI=1S/C12H11F3N2O3/c13-12(14,15)5-7-17-11(20)10-8(2-1-6-16-10)3-4-9(18)19/h1-4,6H,5,7H2,(H,17,20)(H,18,19)/b4-3+
InChIKeyNTCTWYLMLNIYLK-ONEGZZNKSA-N
MW288.22 g/mol
LogP1.86
Rot. Bonds5

About (E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 107525886) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.22 g/mol. Its IUPAC name is (E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID107525886
Molecular FormulaC12H11F3N2O3
Molecular Weight288.22 g/mol
Exact Mass288.07
IUPAC Name(E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccnc1C(=O)NCCC(F)(F)F
InChIInChI=1S/C12H11F3N2O3/c13-12(14,15)5-7-17-11(20)10-8(2-1-6-16-10)3-4-9(18)19/h1-4,6H,5,7H2,(H,17,20)(H,18,19)/b4-3+
InChIKeyNTCTWYLMLNIYLK-ONEGZZNKSA-N
XLogP1.86
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(propylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525731
(E)-3-[2-[(3-amino-3-oxopropyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525694
(E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525691
(E)-3-[2-(3-methylsulfinylbutylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107526045
(E)-3-[2-[2-(2-methylpropoxy)ethylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107526080
(E)-3-[2-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525657
(E)-3-[2-[(1-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525906
(E)-3-[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525658
(E)-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525843
(E)-3-[2-[(2-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525892
(E)-3-[2-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107526082
(E)-3-[2-[bis(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525770

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (CID 107525886) is (E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1cccnc1C(=O)NCCC(F)(F)F.
What is the InChIKey of (E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is NTCTWYLMLNIYLK-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H11F3N2O3/c13-12(14,15)5-7-17-11(20)10-8(2-1-6-16-10)3-4-9(18)19/h1-4,6H,5,7H2,(H,17,20)(H,18,19)/b4-3+.
What are the key properties of (E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 288.22 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 107525886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).