[1-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(4-isocyanophenoxy)-2-pyridinyl]propyl]tetrazol-5-yl]-phenylmethanone

C29H18F4N6O3 — CID 140849974

About [1-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(4-isocyanophenoxy)-2-pyridinyl]propyl]tetrazol-5-yl]-phenylmethanone

[1-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(4-isocyanophenoxy)-2-pyridinyl]propyl]tetrazol-5-yl]-phenylmethanone (PubChem CID 140849974) has the molecular formula C29H18F4N6O3 and a molecular weight of 574.49 g/mol. Its IUPAC name is [1-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(4-isocyanophenoxy)-2-pyridinyl]propyl]tetrazol-5-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [1-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(4-isocyanophenoxy)-2-pyridinyl]propyl]tetrazol-5-yl]-phenylmethanone
• PubChem CID: 140849974
• Molecular Formula: C29H18F4N6O3
• Molecular Weight: 574.49 g/mol
• Exact Mass: 574.14
• IUPAC Name: [1-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(4-isocyanophenoxy)-2-pyridinyl]propyl]tetrazol-5-yl]-phenylmethanone
• SMILES: [C-]#[N+]c1ccc(Oc2ccc(C(F)(F)C(O)(Cn3nnnc3C(=O)c3ccccc3)c3ccc(F)cc3F)nc2)cc1
• InChI: InChI=1S/C29H18F4N6O3/c1-34-20-8-10-21(11-9-20)42-22-12-14-25(35-16-22)29(32,33)28(41,23-13-7-19(30)15-24(23)31)17-39-27(36-37-38-39)26(40)18-5-3-2-4-6-18/h2-16,41H,17H2
• InChIKey: RQLYDCYDGHUHJR-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 107.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.49
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(4-isocyanophenoxy)-2-pyridinyl]propyl]tetrazol-5-yl]-phenylmethanone?

The IUPAC name of [1-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(4-isocyanophenoxy)-2-pyridinyl]propyl]tetrazol-5-yl]-phenylmethanone (CID 140849974) is [1-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(4-isocyanophenoxy)-2-pyridinyl]propyl]tetrazol-5-yl]-phenylmethanone.

What is the SMILES notation for [1-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(4-isocyanophenoxy)-2-pyridinyl]propyl]tetrazol-5-yl]-phenylmethanone?

The canonical SMILES for [1-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(4-isocyanophenoxy)-2-pyridinyl]propyl]tetrazol-5-yl]-phenylmethanone is [C-]#[N+]c1ccc(Oc2ccc(C(F)(F)C(O)(Cn3nnnc3C(=O)c3ccccc3)c3ccc(F)cc3F)nc2)cc1.

What is the InChIKey of [1-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(4-isocyanophenoxy)-2-pyridinyl]propyl]tetrazol-5-yl]-phenylmethanone?

The InChIKey is RQLYDCYDGHUHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F4N6O3/c1-34-20-8-10-21(11-9-20)42-22-12-14-25(35-16-22)29(32,33)28(41,23-13-7-19(30)15-24(23)31)17-39-27(36-37-38-39)26(40)18-5-3-2-4-6-18/h2-16,41H,17H2.

What are the key properties of [1-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(4-isocyanophenoxy)-2-pyridinyl]propyl]tetrazol-5-yl]-phenylmethanone?

[1-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(4-isocyanophenoxy)-2-pyridinyl]propyl]tetrazol-5-yl]-phenylmethanone has a molecular weight of 574.49 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(4-isocyanophenoxy)-2-pyridinyl]propyl]tetrazol-5-yl]-phenylmethanone is sourced from PubChem (CID 140849974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).