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

C35H30F6N10O2 — CID 137407141

IUPAC1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol
SMILESOC(c1cn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnnn6)c6ccccc6F)nc5)cc4)CC3)cc2)nn1)C(F)(F)F
InChIInChI=1S/C35H30F6N10O2/c36-29-4-2-1-3-28(29)33(53,21-50-22-43-45-47-50)34(37,38)31-14-7-24(19-42-31)23-5-8-25(9-6-23)48-15-17-49(18-16-48)26-10-12-27(13-11-26)51-20-30(44-46-51)32(52)35(39,40)41/h1-14,19-20,22,32,52-53H,15-18,21H2
InChIKeyLFXLFNSORHXJSJ-UHFFFAOYSA-N
MW736.68 g/mol
LogP5.06
Rot. Bonds10

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

1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol (PubChem CID 137407141) has the molecular formula C35H30F6N10O2 and a molecular weight of 736.68 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol
PubChem CID137407141
Molecular FormulaC35H30F6N10O2
Molecular Weight736.68 g/mol
Exact Mass736.25
IUPAC Name1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol
SMILESOC(c1cn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnnn6)c6ccccc6F)nc5)cc4)CC3)cc2)nn1)C(F)(F)F
InChIInChI=1S/C35H30F6N10O2/c36-29-4-2-1-3-28(29)33(53,21-50-22-43-45-47-50)34(37,38)31-14-7-24(19-42-31)23-5-8-25(9-6-23)48-15-17-49(18-16-48)26-10-12-27(13-11-26)51-20-30(44-46-51)32(52)35(39,40)41/h1-14,19-20,22,32,52-53H,15-18,21H2
InChIKeyLFXLFNSORHXJSJ-UHFFFAOYSA-N
XLogP5.06
TPSA134.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.68
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol (CID 137407141) is 1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol is OC(c1cn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnnn6)c6ccccc6F)nc5)cc4)CC3)cc2)nn1)C(F)(F)F.
What is the InChIKey of 1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol?
The InChIKey is LFXLFNSORHXJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F6N10O2/c36-29-4-2-1-3-28(29)33(53,21-50-22-43-45-47-50)34(37,38)31-14-7-24(19-42-31)23-5-8-25(9-6-23)48-15-17-49(18-16-48)26-10-12-27(13-11-26)51-20-30(44-46-51)32(52)35(39,40)41/h1-14,19-20,22,32,52-53H,15-18,21H2.
What are the key properties of 1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol?
1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol has a molecular weight of 736.68 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 137407141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).