1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carbonitrile

C19H19F3N6O — CID 162653556

About 1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carbonitrile

1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carbonitrile (PubChem CID 162653556) has the molecular formula C19H19F3N6O and a molecular weight of 404.40 g/mol. Its IUPAC name is 1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carbonitrile
• PubChem CID: 162653556
• Molecular Formula: C19H19F3N6O
• Molecular Weight: 404.40 g/mol
• Exact Mass: 404.16
• IUPAC Name: 1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carbonitrile
• SMILES: Cc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCC(C#N)CC2)n1
• InChI: InChI=1S/C19H19F3N6O/c1-13-24-26-28(25-13)12-16-10-17(19(20,21)22)4-2-15(16)3-5-18(29)27-8-6-14(11-23)7-9-27/h2-5,10,14H,6-9,12H2,1H3/b5-3+
• InChIKey: OJXFHKMYJJHWOR-HWKANZROSA-N
• XLogP: 2.82
• TPSA: 87.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.40
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carbonitrile?

The IUPAC name of 1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carbonitrile (CID 162653556) is 1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carbonitrile.

What is the SMILES notation for 1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carbonitrile?

The canonical SMILES for 1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carbonitrile is Cc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCC(C#N)CC2)n1.

What is the InChIKey of 1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carbonitrile?

The InChIKey is OJXFHKMYJJHWOR-HWKANZROSA-N. The full InChI is InChI=1S/C19H19F3N6O/c1-13-24-26-28(25-13)12-16-10-17(19(20,21)22)4-2-15(16)3-5-18(29)27-8-6-14(11-23)7-9-27/h2-5,10,14H,6-9,12H2,1H3/b5-3+.

What are the key properties of 1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carbonitrile?

1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carbonitrile has a molecular weight of 404.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carbonitrile is sourced from PubChem (CID 162653556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).