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

C21H14ClF4N5O2 — CID 71138799

IUPAC1-[5-(3-chlorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(Oc2cccc(Cl)c2)cn1
InChIInChI=1S/C21H14ClF4N5O2/c22-13-2-1-3-15(8-13)33-16-5-7-19(27-10-16)21(25,26)20(32,11-31-12-28-29-30-31)17-6-4-14(23)9-18(17)24/h1-10,12,32H,11H2
InChIKeyDHPODNGJLNNXKD-UHFFFAOYSA-N
MW479.82 g/mol
LogP4.47
Rot. Bonds7

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

1-[5-(3-chlorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 71138799) has the molecular formula C21H14ClF4N5O2 and a molecular weight of 479.82 g/mol. Its IUPAC name is 1-[5-(3-chlorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[5-(3-chlorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
PubChem CID71138799
Molecular FormulaC21H14ClF4N5O2
Molecular Weight479.82 g/mol
Exact Mass479.08
IUPAC Name1-[5-(3-chlorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(Oc2cccc(Cl)c2)cn1
InChIInChI=1S/C21H14ClF4N5O2/c22-13-2-1-3-15(8-13)33-16-5-7-19(27-10-16)21(25,26)20(32,11-31-12-28-29-30-31)17-6-4-14(23)9-18(17)24/h1-10,12,32H,11H2
InChIKeyDHPODNGJLNNXKD-UHFFFAOYSA-N
XLogP4.47
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.82
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chlorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 1-[5-(3-chlorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 71138799) is 1-[5-(3-chlorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[5-(3-chlorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[5-(3-chlorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(Oc2cccc(Cl)c2)cn1.
What is the InChIKey of 1-[5-(3-chlorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is DHPODNGJLNNXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF4N5O2/c22-13-2-1-3-15(8-13)33-16-5-7-19(27-10-16)21(25,26)20(32,11-31-12-28-29-30-31)17-6-4-14(23)9-18(17)24/h1-10,12,32H,11H2.
What are the key properties of 1-[5-(3-chlorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
1-[5-(3-chlorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 479.82 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chlorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 71138799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).