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

C20H12F7N5OS — CID 71477610

IUPAC2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(C(F)(F)F)s2)cn1
InChIInChI=1S/C20H12F7N5OS/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/h1-8,10,33H,9H2
InChIKeyXJCJASXZHCDFAF-UHFFFAOYSA-N
MW503.40 g/mol
LogP4.77
Rot. Bonds6

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

2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol (PubChem CID 71477610) has the molecular formula C20H12F7N5OS and a molecular weight of 503.40 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol
PubChem CID71477610
Molecular FormulaC20H12F7N5OS
Molecular Weight503.40 g/mol
Exact Mass503.07
IUPAC Name2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(C(F)(F)F)s2)cn1
InChIInChI=1S/C20H12F7N5OS/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/h1-8,10,33H,9H2
InChIKeyXJCJASXZHCDFAF-UHFFFAOYSA-N
XLogP4.77
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.40
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol (CID 71477610) is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(C(F)(F)F)s2)cn1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol?
The InChIKey is XJCJASXZHCDFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F7N5OS/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/h1-8,10,33H,9H2.
What are the key properties of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol?
2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol has a molecular weight of 503.40 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 71477610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).