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

C24H18F7N5O2 — CID 71668112

IUPAC2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(3,3,3-trifluoropropoxy)phenyl]-2-pyridinyl]propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCCC(F)(F)F)cc2)cn1
InChIInChI=1S/C24H18F7N5O2/c25-17-4-7-19(20(26)11-17)22(37,13-36-14-33-34-35-36)24(30,31)21-8-3-16(12-32-21)15-1-5-18(6-2-15)38-10-9-23(27,28)29/h1-8,11-12,14,37H,9-10,13H2
InChIKeyJBDKQTLQCWIBHU-UHFFFAOYSA-N
MW541.43 g/mol
LogP5.02
Rot. Bonds9

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

2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(3,3,3-trifluoropropoxy)phenyl]-2-pyridinyl]propan-2-ol (PubChem CID 71668112) has the molecular formula C24H18F7N5O2 and a molecular weight of 541.43 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(3,3,3-trifluoropropoxy)phenyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(3,3,3-trifluoropropoxy)phenyl]-2-pyridinyl]propan-2-ol
PubChem CID71668112
Molecular FormulaC24H18F7N5O2
Molecular Weight541.43 g/mol
Exact Mass541.13
IUPAC Name2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(3,3,3-trifluoropropoxy)phenyl]-2-pyridinyl]propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCCC(F)(F)F)cc2)cn1
InChIInChI=1S/C24H18F7N5O2/c25-17-4-7-19(20(26)11-17)22(37,13-36-14-33-34-35-36)24(30,31)21-8-3-16(12-32-21)15-1-5-18(6-2-15)38-10-9-23(27,28)29/h1-8,11-12,14,37H,9-10,13H2
InChIKeyJBDKQTLQCWIBHU-UHFFFAOYSA-N
XLogP5.02
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.43
LogP ≤ 55.02
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-[4-(3,3,3-trifluoropropoxy)phenyl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(3,3,3-trifluoropropoxy)phenyl]-2-pyridinyl]propan-2-ol (CID 71668112) is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(3,3,3-trifluoropropoxy)phenyl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(3,3,3-trifluoropropoxy)phenyl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(3,3,3-trifluoropropoxy)phenyl]-2-pyridinyl]propan-2-ol is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCCC(F)(F)F)cc2)cn1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(3,3,3-trifluoropropoxy)phenyl]-2-pyridinyl]propan-2-ol?
The InChIKey is JBDKQTLQCWIBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F7N5O2/c25-17-4-7-19(20(26)11-17)22(37,13-36-14-33-34-35-36)24(30,31)21-8-3-16(12-32-21)15-1-5-18(6-2-15)38-10-9-23(27,28)29/h1-8,11-12,14,37H,9-10,13H2.
What are the key properties of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(3,3,3-trifluoropropoxy)phenyl]-2-pyridinyl]propan-2-ol?
2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(3,3,3-trifluoropropoxy)phenyl]-2-pyridinyl]propan-2-ol has a molecular weight of 541.43 g/mol, XLogP of 5.02, 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-3-(tetrazol-1-yl)-1-[5-[4-(3,3,3-trifluoropropoxy)phenyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 71668112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).