2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol

C20H14F7N5OS — CID 137428767

About 2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol

2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol (PubChem CID 137428767) has the molecular formula C20H14F7N5OS and a molecular weight of 505.42 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol
• PubChem CID: 137428767
• Molecular Formula: C20H14F7N5OS
• Molecular Weight: 505.42 g/mol
• Exact Mass: 505.08
• IUPAC Name: 2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol
• SMILES: OC(CN1C=NNN1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(C(F)(F)F)s2)cn1
• InChI: InChI=1S/C20H14F7N5OS/c21-12-2-3-13(14(22)7-12)18(33,9-32-10-29-30-31-32)19(23,24)16-5-1-11(8-28-16)15-4-6-17(34-15)20(25,26)27/h1-8,10,30-31,33H,9H2
• InChIKey: LDMRONWIOBBRPA-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 72.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.42
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol?

The IUPAC name of 2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol (CID 137428767) is 2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol.

What is the SMILES notation for 2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol?

The canonical SMILES for 2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol is OC(CN1C=NNN1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(C(F)(F)F)s2)cn1.

What is the InChIKey of 2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol?

The InChIKey is LDMRONWIOBBRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F7N5OS/c21-12-2-3-13(14(22)7-12)18(33,9-32-10-29-30-31-32)19(23,24)16-5-1-11(8-28-16)15-4-6-17(34-15)20(25,26)27/h1-8,10,30-31,33H,9H2.

What are the key properties of 2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol?

2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol has a molecular weight of 505.42 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 137428767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).