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

C22H15ClF5N5O2 — CID 71475670

IUPAC1-[5-[(4-chloro-2-fluorophenyl)methoxy]-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(OCc2ccc(Cl)cc2F)cn1
InChIInChI=1S/C22H15ClF5N5O2/c23-14-2-1-13(18(25)7-14)10-35-16-4-6-20(29-9-16)22(27,28)21(34,11-33-12-30-31-32-33)17-5-3-15(24)8-19(17)26/h1-9,12,34H,10-11H2
InChIKeyGAFCRTPSPSZYCK-UHFFFAOYSA-N
MW511.84 g/mol
LogP4.40
Rot. Bonds8

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

1-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 71475670) has the molecular formula C22H15ClF5N5O2 and a molecular weight of 511.84 g/mol. Its IUPAC name is 1-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
PubChem CID71475670
Molecular FormulaC22H15ClF5N5O2
Molecular Weight511.84 g/mol
Exact Mass511.08
IUPAC Name1-[5-[(4-chloro-2-fluorophenyl)methoxy]-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(OCc2ccc(Cl)cc2F)cn1
InChIInChI=1S/C22H15ClF5N5O2/c23-14-2-1-13(18(25)7-14)10-35-16-4-6-20(29-9-16)22(27,28)21(34,11-33-12-30-31-32-33)17-5-3-15(24)8-19(17)26/h1-9,12,34H,10-11H2
InChIKeyGAFCRTPSPSZYCK-UHFFFAOYSA-N
XLogP4.40
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.84
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 1-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 71475670) is 1-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[5-[(4-chloro-2-fluorophenyl)methoxy]-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(OCc2ccc(Cl)cc2F)cn1.
What is the InChIKey of 1-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is GAFCRTPSPSZYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF5N5O2/c23-14-2-1-13(18(25)7-14)10-35-16-4-6-20(29-9-16)22(27,28)21(34,11-33-12-30-31-32-33)17-5-3-15(24)8-19(17)26/h1-9,12,34H,10-11H2.
What are the key properties of 1-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
1-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 511.84 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 71475670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).