(E)-3-pyridin-2-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]prop-2-en-1-one

C23H21F3N4O — CID 42483570

IUPAC(E)-3-pyridin-2-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccn1)N1CCC(c2[nH]ncc2-c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H21F3N4O/c24-23(25,26)18-5-3-4-17(14-18)20-15-28-29-22(20)16-9-12-30(13-10-16)21(31)8-7-19-6-1-2-11-27-19/h1-8,11,14-16H,9-10,12-13H2,(H,28,29)/b8-7+
InChIKeyPSXNLEYEWQGRAM-BQYQJAHWSA-N
MW426.44 g/mol
LogP4.91
Rot. Bonds4

About (E)-3-pyridin-2-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]prop-2-en-1-one

(E)-3-pyridin-2-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 42483570) has the molecular formula C23H21F3N4O and a molecular weight of 426.44 g/mol. Its IUPAC name is (E)-3-pyridin-2-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-pyridin-2-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID42483570
Molecular FormulaC23H21F3N4O
Molecular Weight426.44 g/mol
Exact Mass426.17
IUPAC Name(E)-3-pyridin-2-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccn1)N1CCC(c2[nH]ncc2-c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H21F3N4O/c24-23(25,26)18-5-3-4-17(14-18)20-15-28-29-22(20)16-9-12-30(13-10-16)21(31)8-7-19-6-1-2-11-27-19/h1-8,11,14-16H,9-10,12-13H2,(H,28,29)/b8-7+
InChIKeyPSXNLEYEWQGRAM-BQYQJAHWSA-N
XLogP4.91
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.91
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 (E)-3-pyridin-2-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-pyridin-2-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]prop-2-en-1-one (CID 42483570) is (E)-3-pyridin-2-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-pyridin-2-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-pyridin-2-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccccn1)N1CCC(c2[nH]ncc2-c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (E)-3-pyridin-2-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is PSXNLEYEWQGRAM-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H21F3N4O/c24-23(25,26)18-5-3-4-17(14-18)20-15-28-29-22(20)16-9-12-30(13-10-16)21(31)8-7-19-6-1-2-11-27-19/h1-8,11,14-16H,9-10,12-13H2,(H,28,29)/b8-7+.
What are the key properties of (E)-3-pyridin-2-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-pyridin-2-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 426.44 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-pyridin-2-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 42483570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).