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

C24H26ClFN6O — CID 90809928

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

1-[4-chloro-2-[(5-methyltetrazol-1-yl)methyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 90809928) has the molecular formula C24H26ClFN6O and a molecular weight of 468.96 g/mol. Its IUPAC name is 1-[4-chloro-2-[(5-methyltetrazol-1-yl)methyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-chloro-2-[(5-methyltetrazol-1-yl)methyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 90809928
• Molecular Formula: C24H26ClFN6O
• Molecular Weight: 468.96 g/mol
• Exact Mass: 468.18
• IUPAC Name: 1-[4-chloro-2-[(5-methyltetrazol-1-yl)methyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: Cc1nnnn1Cc1cc(Cl)ccc1C(=O)C=CN1CCN(Cc2ccc(F)cc2)C[C@H]1C
• InChI: InChI=1S/C24H26ClFN6O/c1-17-14-30(15-19-3-6-22(26)7-4-19)11-12-31(17)10-9-24(33)23-8-5-21(25)13-20(23)16-32-18(2)27-28-29-32/h3-10,13,17H,11-12,14-16H2,1-2H3/t17-/m1/s1
• InChIKey: NSUZLWPMJCWJNT-QGZVFWFLSA-N
• XLogP: 3.73
• TPSA: 67.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.96
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-[(5-methyltetrazol-1-yl)methyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-chloro-2-[(5-methyltetrazol-1-yl)methyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 90809928) is 1-[4-chloro-2-[(5-methyltetrazol-1-yl)methyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-chloro-2-[(5-methyltetrazol-1-yl)methyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-chloro-2-[(5-methyltetrazol-1-yl)methyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is Cc1nnnn1Cc1cc(Cl)ccc1C(=O)C=CN1CCN(Cc2ccc(F)cc2)C[C@H]1C.

What is the InChIKey of 1-[4-chloro-2-[(5-methyltetrazol-1-yl)methyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is NSUZLWPMJCWJNT-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H26ClFN6O/c1-17-14-30(15-19-3-6-22(26)7-4-19)11-12-31(17)10-9-24(33)23-8-5-21(25)13-20(23)16-32-18(2)27-28-29-32/h3-10,13,17H,11-12,14-16H2,1-2H3/t17-/m1/s1.

What are the key properties of 1-[4-chloro-2-[(5-methyltetrazol-1-yl)methyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

1-[4-chloro-2-[(5-methyltetrazol-1-yl)methyl]phenyl]-3-[(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 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-2-[(5-methyltetrazol-1-yl)methyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 90809928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).