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

C21H21F4N5O2 — CID 71143698

IUPAC2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(3-propan-2-yloxyprop-1-enyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
SMILESCC(C)OCC=Cc1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1
InChIInChI=1S/C21H21F4N5O2/c1-14(2)32-9-3-4-15-5-8-19(26-11-15)21(24,25)20(31,12-30-13-27-28-29-30)17-7-6-16(22)10-18(17)23/h3-8,10-11,13-14,31H,9,12H2,1-2H3
InChIKeyDEAVNTCHXJVYSQ-UHFFFAOYSA-N
MW451.42 g/mol
LogP3.46
Rot. Bonds9

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

2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(3-propan-2-yloxyprop-1-enyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 71143698) has the molecular formula C21H21F4N5O2 and a molecular weight of 451.42 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(3-propan-2-yloxyprop-1-enyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(3-propan-2-yloxyprop-1-enyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
PubChem CID71143698
Molecular FormulaC21H21F4N5O2
Molecular Weight451.42 g/mol
Exact Mass451.16
IUPAC Name2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(3-propan-2-yloxyprop-1-enyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
SMILESCC(C)OCC=Cc1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1
InChIInChI=1S/C21H21F4N5O2/c1-14(2)32-9-3-4-15-5-8-19(26-11-15)21(24,25)20(31,12-30-13-27-28-29-30)17-7-6-16(22)10-18(17)23/h3-8,10-11,13-14,31H,9,12H2,1-2H3
InChIKeyDEAVNTCHXJVYSQ-UHFFFAOYSA-N
XLogP3.46
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 53.46
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-1-[5-(3-propan-2-yloxyprop-1-enyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(3-propan-2-yloxyprop-1-enyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol (CID 71143698) is 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(3-propan-2-yloxyprop-1-enyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(3-propan-2-yloxyprop-1-enyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(3-propan-2-yloxyprop-1-enyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol is CC(C)OCC=Cc1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(3-propan-2-yloxyprop-1-enyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is DEAVNTCHXJVYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N5O2/c1-14(2)32-9-3-4-15-5-8-19(26-11-15)21(24,25)20(31,12-30-13-27-28-29-30)17-7-6-16(22)10-18(17)23/h3-8,10-11,13-14,31H,9,12H2,1-2H3.
What are the key properties of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(3-propan-2-yloxyprop-1-enyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(3-propan-2-yloxyprop-1-enyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 451.42 g/mol, XLogP of 3.46, 9 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-1-[5-(3-propan-2-yloxyprop-1-enyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 71143698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).