(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-oxo-3-[2-(trifluoromethyl)phenyl]piperidin-1-yl]prop-2-enamide

C25H24F3N5O2 — CID 70908875

IUPAC(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-oxo-3-[2-(trifluoromethyl)phenyl]piperidin-1-yl]prop-2-enamide
SMILESCc1cn(-c2ccc(/C=C/C(=O)NN3CCCC(c4ccccc4C(F)(F)F)C3=O)nc2C)cn1
InChIInChI=1S/C25H24F3N5O2/c1-16-14-32(15-29-16)22-11-9-18(30-17(22)2)10-12-23(34)31-33-13-5-7-20(24(33)35)19-6-3-4-8-21(19)25(26,27)28/h3-4,6,8-12,14-15,20H,5,7,13H2,1-2H3,(H,31,34)/b12-10+
InChIKeyOCDLWGDZGSYZOW-ZRDIBKRKSA-N
MW483.49 g/mol
LogP4.35
Rot. Bonds5

About (E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-oxo-3-[2-(trifluoromethyl)phenyl]piperidin-1-yl]prop-2-enamide

(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-oxo-3-[2-(trifluoromethyl)phenyl]piperidin-1-yl]prop-2-enamide (PubChem CID 70908875) has the molecular formula C25H24F3N5O2 and a molecular weight of 483.49 g/mol. Its IUPAC name is (E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-oxo-3-[2-(trifluoromethyl)phenyl]piperidin-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-oxo-3-[2-(trifluoromethyl)phenyl]piperidin-1-yl]prop-2-enamide
PubChem CID70908875
Molecular FormulaC25H24F3N5O2
Molecular Weight483.49 g/mol
Exact Mass483.19
IUPAC Name(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-oxo-3-[2-(trifluoromethyl)phenyl]piperidin-1-yl]prop-2-enamide
SMILESCc1cn(-c2ccc(/C=C/C(=O)NN3CCCC(c4ccccc4C(F)(F)F)C3=O)nc2C)cn1
InChIInChI=1S/C25H24F3N5O2/c1-16-14-32(15-29-16)22-11-9-18(30-17(22)2)10-12-23(34)31-33-13-5-7-20(24(33)35)19-6-3-4-8-21(19)25(26,27)28/h3-4,6,8-12,14-15,20H,5,7,13H2,1-2H3,(H,31,34)/b12-10+
InChIKeyOCDLWGDZGSYZOW-ZRDIBKRKSA-N
XLogP4.35
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-oxo-3-[2-(trifluoromethyl)phenyl]piperidin-1-yl]prop-2-enamide?
The IUPAC name of (E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-oxo-3-[2-(trifluoromethyl)phenyl]piperidin-1-yl]prop-2-enamide (CID 70908875) is (E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-oxo-3-[2-(trifluoromethyl)phenyl]piperidin-1-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-oxo-3-[2-(trifluoromethyl)phenyl]piperidin-1-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-oxo-3-[2-(trifluoromethyl)phenyl]piperidin-1-yl]prop-2-enamide is Cc1cn(-c2ccc(/C=C/C(=O)NN3CCCC(c4ccccc4C(F)(F)F)C3=O)nc2C)cn1.
What is the InChIKey of (E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-oxo-3-[2-(trifluoromethyl)phenyl]piperidin-1-yl]prop-2-enamide?
The InChIKey is OCDLWGDZGSYZOW-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H24F3N5O2/c1-16-14-32(15-29-16)22-11-9-18(30-17(22)2)10-12-23(34)31-33-13-5-7-20(24(33)35)19-6-3-4-8-21(19)25(26,27)28/h3-4,6,8-12,14-15,20H,5,7,13H2,1-2H3,(H,31,34)/b12-10+.
What are the key properties of (E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-oxo-3-[2-(trifluoromethyl)phenyl]piperidin-1-yl]prop-2-enamide?
(E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-oxo-3-[2-(trifluoromethyl)phenyl]piperidin-1-yl]prop-2-enamide has a molecular weight of 483.49 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-[2-oxo-3-[2-(trifluoromethyl)phenyl]piperidin-1-yl]prop-2-enamide is sourced from PubChem (CID 70908875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).