1-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine

C27H26FN5 — CID 3193465

IUPAC1-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine
SMILESCc1ccc(C(c2nnnn2Cc2ccccc2)N2CC=C(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H26FN5/c1-20-7-9-24(10-8-20)26(27-29-30-31-33(27)19-21-5-3-2-4-6-21)32-17-15-23(16-18-32)22-11-13-25(28)14-12-22/h2-15,26H,16-19H2,1H3
InChIKeyYZGNFPYAFSQLJZ-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.05
Rot. Bonds6

About 1-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine

1-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine (PubChem CID 3193465) has the molecular formula C27H26FN5 and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine
PubChem CID3193465
Molecular FormulaC27H26FN5
Molecular Weight439.54 g/mol
Exact Mass439.22
IUPAC Name1-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine
SMILESCc1ccc(C(c2nnnn2Cc2ccccc2)N2CC=C(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H26FN5/c1-20-7-9-24(10-8-20)26(27-29-30-31-33(27)19-21-5-3-2-4-6-21)32-17-15-23(16-18-32)22-11-13-25(28)14-12-22/h2-15,26H,16-19H2,1H3
InChIKeyYZGNFPYAFSQLJZ-UHFFFAOYSA-N
XLogP5.05
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine (CID 3193465) is 1-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine is Cc1ccc(C(c2nnnn2Cc2ccccc2)N2CC=C(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine?
The InChIKey is YZGNFPYAFSQLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5/c1-20-7-9-24(10-8-20)26(27-29-30-31-33(27)19-21-5-3-2-4-6-21)32-17-15-23(16-18-32)22-11-13-25(28)14-12-22/h2-15,26H,16-19H2,1H3.
What are the key properties of 1-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine?
1-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine has a molecular weight of 439.54 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 3193465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).