(E)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]-N-quinolin-7-ylprop-2-enamide

C23H21F3N4O — CID 11487127

IUPAC(E)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]-N-quinolin-7-ylprop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)nc1N1CCCCC1)Nc1ccc2cccnc2c1
InChIInChI=1S/C23H21F3N4O/c24-23(25,26)20-10-7-17(22(29-20)30-13-2-1-3-14-30)8-11-21(31)28-18-9-6-16-5-4-12-27-19(16)15-18/h4-12,15H,1-3,13-14H2,(H,28,31)/b11-8+
InChIKeyGFYCXLQAPXNSNG-DHZHZOJOSA-N
MW426.44 g/mol
LogP5.29
Rot. Bonds4

About (E)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]-N-quinolin-7-ylprop-2-enamide

(E)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]-N-quinolin-7-ylprop-2-enamide (PubChem CID 11487127) has the molecular formula C23H21F3N4O and a molecular weight of 426.44 g/mol. Its IUPAC name is (E)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]-N-quinolin-7-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]-N-quinolin-7-ylprop-2-enamide
PubChem CID11487127
Molecular FormulaC23H21F3N4O
Molecular Weight426.44 g/mol
Exact Mass426.17
IUPAC Name(E)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]-N-quinolin-7-ylprop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)nc1N1CCCCC1)Nc1ccc2cccnc2c1
InChIInChI=1S/C23H21F3N4O/c24-23(25,26)20-10-7-17(22(29-20)30-13-2-1-3-14-30)8-11-21(31)28-18-9-6-16-5-4-12-27-19(16)15-18/h4-12,15H,1-3,13-14H2,(H,28,31)/b11-8+
InChIKeyGFYCXLQAPXNSNG-DHZHZOJOSA-N
XLogP5.29
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]-N-quinolin-7-ylprop-2-enamide?
The IUPAC name of (E)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]-N-quinolin-7-ylprop-2-enamide (CID 11487127) is (E)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]-N-quinolin-7-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]-N-quinolin-7-ylprop-2-enamide?
The canonical SMILES for (E)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]-N-quinolin-7-ylprop-2-enamide is O=C(/C=C/c1ccc(C(F)(F)F)nc1N1CCCCC1)Nc1ccc2cccnc2c1.
What is the InChIKey of (E)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]-N-quinolin-7-ylprop-2-enamide?
The InChIKey is GFYCXLQAPXNSNG-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H21F3N4O/c24-23(25,26)20-10-7-17(22(29-20)30-13-2-1-3-14-30)8-11-21(31)28-18-9-6-16-5-4-12-27-19(16)15-18/h4-12,15H,1-3,13-14H2,(H,28,31)/b11-8+.
What are the key properties of (E)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]-N-quinolin-7-ylprop-2-enamide?
(E)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]-N-quinolin-7-ylprop-2-enamide has a molecular weight of 426.44 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]-N-quinolin-7-ylprop-2-enamide is sourced from PubChem (CID 11487127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).