3-[4-chloro-2-[(2-methyltetrazol-5-yl)methyl]phenyl]-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C24H26ClFN6O — CID 154065464

IUPAC3-[4-chloro-2-[(2-methyltetrazol-5-yl)methyl]phenyl]-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)C=Cc1ccc(Cl)cc1Cc1nnn(C)n1
InChIInChI=1S/C24H26ClFN6O/c1-17-15-31(16-18-3-8-22(26)9-4-18)11-12-32(17)24(33)10-6-19-5-7-21(25)13-20(19)14-23-27-29-30(2)28-23/h3-10,13,17H,11-12,14-16H2,1-2H3/t17-/m1/s1
InChIKeyOLAMNGYDXFIKIV-QGZVFWFLSA-N
MW468.96 g/mol
LogP3.34
Rot. Bonds6

About 3-[4-chloro-2-[(2-methyltetrazol-5-yl)methyl]phenyl]-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one

3-[4-chloro-2-[(2-methyltetrazol-5-yl)methyl]phenyl]-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 154065464) has the molecular formula C24H26ClFN6O and a molecular weight of 468.96 g/mol. Its IUPAC name is 3-[4-chloro-2-[(2-methyltetrazol-5-yl)methyl]phenyl]-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-chloro-2-[(2-methyltetrazol-5-yl)methyl]phenyl]-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID154065464
Molecular FormulaC24H26ClFN6O
Molecular Weight468.96 g/mol
Exact Mass468.18
IUPAC Name3-[4-chloro-2-[(2-methyltetrazol-5-yl)methyl]phenyl]-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)C=Cc1ccc(Cl)cc1Cc1nnn(C)n1
InChIInChI=1S/C24H26ClFN6O/c1-17-15-31(16-18-3-8-22(26)9-4-18)11-12-32(17)24(33)10-6-19-5-7-21(25)13-20(19)14-23-27-29-30(2)28-23/h3-10,13,17H,11-12,14-16H2,1-2H3/t17-/m1/s1
InChIKeyOLAMNGYDXFIKIV-QGZVFWFLSA-N
XLogP3.34
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-chloro-2-[(2-methyltetrazol-5-yl)methyl]phenyl]-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-[(2-methyltetrazol-5-yl)methyl]phenyl]-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-[4-chloro-2-[(2-methyltetrazol-5-yl)methyl]phenyl]-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 154065464) is 3-[4-chloro-2-[(2-methyltetrazol-5-yl)methyl]phenyl]-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-[4-chloro-2-[(2-methyltetrazol-5-yl)methyl]phenyl]-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-[4-chloro-2-[(2-methyltetrazol-5-yl)methyl]phenyl]-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)C=Cc1ccc(Cl)cc1Cc1nnn(C)n1.
What is the InChIKey of 3-[4-chloro-2-[(2-methyltetrazol-5-yl)methyl]phenyl]-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is OLAMNGYDXFIKIV-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H26ClFN6O/c1-17-15-31(16-18-3-8-22(26)9-4-18)11-12-32(17)24(33)10-6-19-5-7-21(25)13-20(19)14-23-27-29-30(2)28-23/h3-10,13,17H,11-12,14-16H2,1-2H3/t17-/m1/s1.
What are the key properties of 3-[4-chloro-2-[(2-methyltetrazol-5-yl)methyl]phenyl]-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
3-[4-chloro-2-[(2-methyltetrazol-5-yl)methyl]phenyl]-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 468.96 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-[(2-methyltetrazol-5-yl)methyl]phenyl]-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154065464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).