1,1-difluoro-2-(3-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol

C33H30F6N8O2 — CID 130176758

IUPAC1,1-difluoro-2-(3-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol
SMILESOC(CC(F)(F)F)c1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)C(O)(Cn5cnnn5)c5cccc(F)c5)nc4)cc3)CC2)cn1
InChIInChI=1S/C33H30F6N8O2/c34-25-3-1-2-24(16-25)31(49,20-47-21-42-43-44-47)33(38,39)30-11-6-23(18-41-30)22-4-7-26(8-5-22)45-12-14-46(15-13-45)27-9-10-28(40-19-27)29(48)17-32(35,36)37/h1-11,16,18-19,21,29,48-49H,12-15,17,20H2
InChIKeyDIRMQFUGBNQKQU-UHFFFAOYSA-N
MW684.65 g/mol
LogP5.26
Rot. Bonds10

About 1,1-difluoro-2-(3-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol

1,1-difluoro-2-(3-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol (PubChem CID 130176758) has the molecular formula C33H30F6N8O2 and a molecular weight of 684.65 g/mol. Its IUPAC name is 1,1-difluoro-2-(3-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-2-(3-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol
PubChem CID130176758
Molecular FormulaC33H30F6N8O2
Molecular Weight684.65 g/mol
Exact Mass684.24
IUPAC Name1,1-difluoro-2-(3-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol
SMILESOC(CC(F)(F)F)c1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)C(O)(Cn5cnnn5)c5cccc(F)c5)nc4)cc3)CC2)cn1
InChIInChI=1S/C33H30F6N8O2/c34-25-3-1-2-24(16-25)31(49,20-47-21-42-43-44-47)33(38,39)30-11-6-23(18-41-30)22-4-7-26(8-5-22)45-12-14-46(15-13-45)27-9-10-28(40-19-27)29(48)17-32(35,36)37/h1-11,16,18-19,21,29,48-49H,12-15,17,20H2
InChIKeyDIRMQFUGBNQKQU-UHFFFAOYSA-N
XLogP5.26
TPSA116.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.65
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(3-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 1,1-difluoro-2-(3-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol (CID 130176758) is 1,1-difluoro-2-(3-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 1,1-difluoro-2-(3-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 1,1-difluoro-2-(3-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol is OC(CC(F)(F)F)c1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)C(O)(Cn5cnnn5)c5cccc(F)c5)nc4)cc3)CC2)cn1.
What is the InChIKey of 1,1-difluoro-2-(3-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol?
The InChIKey is DIRMQFUGBNQKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F6N8O2/c34-25-3-1-2-24(16-25)31(49,20-47-21-42-43-44-47)33(38,39)30-11-6-23(18-41-30)22-4-7-26(8-5-22)45-12-14-46(15-13-45)27-9-10-28(40-19-27)29(48)17-32(35,36)37/h1-11,16,18-19,21,29,48-49H,12-15,17,20H2.
What are the key properties of 1,1-difluoro-2-(3-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol?
1,1-difluoro-2-(3-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol has a molecular weight of 684.65 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(3-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 130176758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).