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

C20H21F4N5O2 — CID 71143723

IUPAC2-(2,4-difluorophenyl)-1-[5-(3-ethoxypropyl)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESCCOCCCc1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1
InChIInChI=1S/C20H21F4N5O2/c1-2-31-9-3-4-14-5-8-18(25-11-14)20(23,24)19(30,12-29-13-26-27-28-29)16-7-6-15(21)10-17(16)22/h5-8,10-11,13,30H,2-4,9,12H2,1H3
InChIKeyWDVIOEKUYYWZNP-UHFFFAOYSA-N
MW439.41 g/mol
LogP3.00
Rot. Bonds10

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

2-(2,4-difluorophenyl)-1-[5-(3-ethoxypropyl)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 71143723) has the molecular formula C20H21F4N5O2 and a molecular weight of 439.41 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[5-(3-ethoxypropyl)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[5-(3-ethoxypropyl)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
PubChem CID71143723
Molecular FormulaC20H21F4N5O2
Molecular Weight439.41 g/mol
Exact Mass439.16
IUPAC Name2-(2,4-difluorophenyl)-1-[5-(3-ethoxypropyl)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESCCOCCCc1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1
InChIInChI=1S/C20H21F4N5O2/c1-2-31-9-3-4-14-5-8-18(25-11-14)20(23,24)19(30,12-29-13-26-27-28-29)16-7-6-15(21)10-17(16)22/h5-8,10-11,13,30H,2-4,9,12H2,1H3
InChIKeyWDVIOEKUYYWZNP-UHFFFAOYSA-N
XLogP3.00
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[5-(3-ethoxypropyl)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[5-(3-ethoxypropyl)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 71143723) is 2-(2,4-difluorophenyl)-1-[5-(3-ethoxypropyl)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[5-(3-ethoxypropyl)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[5-(3-ethoxypropyl)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is CCOCCCc1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[5-(3-ethoxypropyl)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is WDVIOEKUYYWZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N5O2/c1-2-31-9-3-4-14-5-8-18(25-11-14)20(23,24)19(30,12-29-13-26-27-28-29)16-7-6-15(21)10-17(16)22/h5-8,10-11,13,30H,2-4,9,12H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-1-[5-(3-ethoxypropyl)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[5-(3-ethoxypropyl)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 439.41 g/mol, XLogP of 3.00, 10 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-[5-(3-ethoxypropyl)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 71143723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).