(E)-3-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenyl]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C24H25ClFN5O — CID 10389231

IUPAC(E)-3-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenyl]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESCC1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1ccc(Cl)cc1Cn1cncn1
InChIInChI=1S/C24H25ClFN5O/c1-18-13-29(14-19-2-7-23(26)8-3-19)10-11-31(18)24(32)9-5-20-4-6-22(25)12-21(20)15-30-17-27-16-28-30/h2-9,12,16-18H,10-11,13-15H2,1H3/b9-5+
InChIKeyLGOVMVYKDRBBPH-WEVVVXLNSA-N
MW453.95 g/mol
LogP3.87
Rot. Bonds6

About (E)-3-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenyl]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one

(E)-3-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenyl]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 10389231) has the molecular formula C24H25ClFN5O and a molecular weight of 453.95 g/mol. Its IUPAC name is (E)-3-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenyl]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenyl]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID10389231
Molecular FormulaC24H25ClFN5O
Molecular Weight453.95 g/mol
Exact Mass453.17
IUPAC Name(E)-3-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenyl]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESCC1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1ccc(Cl)cc1Cn1cncn1
InChIInChI=1S/C24H25ClFN5O/c1-18-13-29(14-19-2-7-23(26)8-3-19)10-11-31(18)24(32)9-5-20-4-6-22(25)12-21(20)15-30-17-27-16-28-30/h2-9,12,16-18H,10-11,13-15H2,1H3/b9-5+
InChIKeyLGOVMVYKDRBBPH-WEVVVXLNSA-N
XLogP3.87
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 53.87
H-Bond Donors ≤ 50
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-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenyl]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenyl]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 10389231) is (E)-3-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenyl]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenyl]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenyl]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is CC1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1ccc(Cl)cc1Cn1cncn1.
What is the InChIKey of (E)-3-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenyl]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is LGOVMVYKDRBBPH-WEVVVXLNSA-N. The full InChI is InChI=1S/C24H25ClFN5O/c1-18-13-29(14-19-2-7-23(26)8-3-19)10-11-31(18)24(32)9-5-20-4-6-22(25)12-21(20)15-30-17-27-16-28-30/h2-9,12,16-18H,10-11,13-15H2,1H3/b9-5+.
What are the key properties of (E)-3-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenyl]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenyl]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 453.95 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenyl]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 10389231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).