1-[(E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]prop-2-enyl]-4-(trifluoromethyl)piperidin-4-ol

C28H24ClF3N2O — CID 69363306

IUPAC1-[(E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]prop-2-enyl]-4-(trifluoromethyl)piperidin-4-ol
SMILESOC1(C(F)(F)F)CCN(C/C=C/c2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1
InChIInChI=1S/C28H24ClF3N2O/c29-25-11-8-23(9-12-25)24-10-14-26(33-20-24)13-7-22-5-3-21(4-6-22)2-1-17-34-18-15-27(35,16-19-34)28(30,31)32/h1-6,8-12,14,20,35H,15-19H2/b2-1+
InChIKeyHBCBPBFIXZGQHY-OWOJBTEDSA-N
MW496.96 g/mol
LogP6.20
Rot. Bonds4

About 1-[(E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]prop-2-enyl]-4-(trifluoromethyl)piperidin-4-ol

1-[(E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]prop-2-enyl]-4-(trifluoromethyl)piperidin-4-ol (PubChem CID 69363306) has the molecular formula C28H24ClF3N2O and a molecular weight of 496.96 g/mol. Its IUPAC name is 1-[(E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]prop-2-enyl]-4-(trifluoromethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[(E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]prop-2-enyl]-4-(trifluoromethyl)piperidin-4-ol
PubChem CID69363306
Molecular FormulaC28H24ClF3N2O
Molecular Weight496.96 g/mol
Exact Mass496.15
IUPAC Name1-[(E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]prop-2-enyl]-4-(trifluoromethyl)piperidin-4-ol
SMILESOC1(C(F)(F)F)CCN(C/C=C/c2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1
InChIInChI=1S/C28H24ClF3N2O/c29-25-11-8-23(9-12-25)24-10-14-26(33-20-24)13-7-22-5-3-21(4-6-22)2-1-17-34-18-15-27(35,16-19-34)28(30,31)32/h1-6,8-12,14,20,35H,15-19H2/b2-1+
InChIKeyHBCBPBFIXZGQHY-OWOJBTEDSA-N
XLogP6.20
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.96
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]prop-2-enyl]-4-(trifluoromethyl)piperidin-4-ol?
The IUPAC name of 1-[(E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]prop-2-enyl]-4-(trifluoromethyl)piperidin-4-ol (CID 69363306) is 1-[(E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]prop-2-enyl]-4-(trifluoromethyl)piperidin-4-ol.
What is the SMILES notation for 1-[(E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]prop-2-enyl]-4-(trifluoromethyl)piperidin-4-ol?
The canonical SMILES for 1-[(E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]prop-2-enyl]-4-(trifluoromethyl)piperidin-4-ol is OC1(C(F)(F)F)CCN(C/C=C/c2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1.
What is the InChIKey of 1-[(E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]prop-2-enyl]-4-(trifluoromethyl)piperidin-4-ol?
The InChIKey is HBCBPBFIXZGQHY-OWOJBTEDSA-N. The full InChI is InChI=1S/C28H24ClF3N2O/c29-25-11-8-23(9-12-25)24-10-14-26(33-20-24)13-7-22-5-3-21(4-6-22)2-1-17-34-18-15-27(35,16-19-34)28(30,31)32/h1-6,8-12,14,20,35H,15-19H2/b2-1+.
What are the key properties of 1-[(E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]prop-2-enyl]-4-(trifluoromethyl)piperidin-4-ol?
1-[(E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]prop-2-enyl]-4-(trifluoromethyl)piperidin-4-ol has a molecular weight of 496.96 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]prop-2-enyl]-4-(trifluoromethyl)piperidin-4-ol is sourced from PubChem (CID 69363306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).