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

C26H23ClFN5 — CID 3193474

IUPAC1-[(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine
SMILESFc1ccc(C2=CCN(C(c3ccc(Cl)cc3)c3nnnn3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H23ClFN5/c27-23-10-6-22(7-11-23)25(26-29-30-31-33(26)18-19-4-2-1-3-5-19)32-16-14-21(15-17-32)20-8-12-24(28)13-9-20/h1-14,25H,15-18H2
InChIKeyQCQGISQRRBMJJS-UHFFFAOYSA-N
MW459.96 g/mol
LogP5.39
Rot. Bonds6

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

1-[(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine (PubChem CID 3193474) has the molecular formula C26H23ClFN5 and a molecular weight of 459.96 g/mol. Its IUPAC name is 1-[(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-[(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine
PubChem CID3193474
Molecular FormulaC26H23ClFN5
Molecular Weight459.96 g/mol
Exact Mass459.16
IUPAC Name1-[(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine
SMILESFc1ccc(C2=CCN(C(c3ccc(Cl)cc3)c3nnnn3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H23ClFN5/c27-23-10-6-22(7-11-23)25(26-29-30-31-33(26)18-19-4-2-1-3-5-19)32-16-14-21(15-17-32)20-8-12-24(28)13-9-20/h1-14,25H,15-18H2
InChIKeyQCQGISQRRBMJJS-UHFFFAOYSA-N
XLogP5.39
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.96
LogP ≤ 55.39
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-chlorophenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-[(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine (CID 3193474) is 1-[(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-[(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-[(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine is Fc1ccc(C2=CCN(C(c3ccc(Cl)cc3)c3nnnn3Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine?
The InChIKey is QCQGISQRRBMJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5/c27-23-10-6-22(7-11-23)25(26-29-30-31-33(26)18-19-4-2-1-3-5-19)32-16-14-21(15-17-32)20-8-12-24(28)13-9-20/h1-14,25H,15-18H2.
What are the key properties of 1-[(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine?
1-[(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine has a molecular weight of 459.96 g/mol, XLogP of 5.39, 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-chlorophenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 3193474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).