(2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2S)-1,1-difluoro-2-(4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol

C45H39F5N10O2 — CID 157202439

IUPAC(2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2S)-1,1-difluoro-2-(4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
SMILESCc1ccc(-c2ccc(C(F)(F)[C@@](O)(Cn3cnnn3)c3ccc(C)cc3)nc2)cc1.Cc1ccc(-c2ccc(C(F)(F)[C@](O)(Cn3cnnn3)c3ccc(F)cc3)nc2)cc1
InChIInChI=1S/C23H21F2N5O.C22H18F3N5O/c1-16-3-7-18(8-4-16)19-9-12-21(26-13-19)23(24,25)22(31,14-30-15-27-28-29-30)20-10-5-17(2)6-11-20;1-15-2-4-16(5-3-15)17-6-11-20(26-12-17)22(24,25)21(31,13-30-14-27-28-29-30)18-7-9-19(23)10-8-18/h3-13,15,31H,14H2,1-2H3;2-12,14,31H,13H2,1H3/t22-;21-/m10/s1
InChIKeyAQYLHQZLCAWENX-PDGCZZAKSA-N
MW846.87 g/mol
LogP7.89
Rot. Bonds12

About (2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2S)-1,1-difluoro-2-(4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol

(2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2S)-1,1-difluoro-2-(4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 157202439) has the molecular formula C45H39F5N10O2 and a molecular weight of 846.87 g/mol. Its IUPAC name is (2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2S)-1,1-difluoro-2-(4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2S)-1,1-difluoro-2-(4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
PubChem CID157202439
Molecular FormulaC45H39F5N10O2
Molecular Weight846.87 g/mol
Exact Mass846.32
IUPAC Name(2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2S)-1,1-difluoro-2-(4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
SMILESCc1ccc(-c2ccc(C(F)(F)[C@@](O)(Cn3cnnn3)c3ccc(C)cc3)nc2)cc1.Cc1ccc(-c2ccc(C(F)(F)[C@](O)(Cn3cnnn3)c3ccc(F)cc3)nc2)cc1
InChIInChI=1S/C23H21F2N5O.C22H18F3N5O/c1-16-3-7-18(8-4-16)19-9-12-21(26-13-19)23(24,25)22(31,14-30-15-27-28-29-30)20-10-5-17(2)6-11-20;1-15-2-4-16(5-3-15)17-6-11-20(26-12-17)22(24,25)21(31,13-30-14-27-28-29-30)18-7-9-19(23)10-8-18/h3-13,15,31H,14H2,1-2H3;2-12,14,31H,13H2,1H3/t22-;21-/m10/s1
InChIKeyAQYLHQZLCAWENX-PDGCZZAKSA-N
XLogP7.89
TPSA153.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.87
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2S)-1,1-difluoro-2-(4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol with MolForge

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Related Compounds

2-(2,4-Difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[4-(2,2,2-trifluoroethylamino)phenyl]ethynyl]-2-pyridinyl]propan-2-ol
CID 89619588
2-(2,4-Difluorophenyl)-1,1-difluoro-1-(2-pyridyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 485887
2-(2,4-Difluorophenyl)-1-[4-[4-(2-pyridyl)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 16074066
4-[6-[2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]pyridin-3-yl]benzonitrile
CID 53497480
2-(2,4-Difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethyl)phenyl]pyridin-2-yl]propan-2-ol
CID 53497481
2-(2,4-Difluorophenyl)-1,1-difluoro-1-[5-(4-fluorophenyl)pyridin-2-yl]-3-(tetrazol-1-yl)propan-2-ol
CID 53497485
2-(2,4-Difluorophenyl)-1,1-difluoro-1-pyridin-2-yl-3-(tetrazol-1-yl)propan-2-ol
CID 71143790
2-(2,4-Difluorophenyl)-1,1-difluoro-1-[5-[2-(4-fluorophenyl)ethynyl]pyridin-2-yl]-3-(tetrazol-1-yl)propan-2-ol
CID 71621650
2-(2,4-Difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridin-2-yl]propan-2-ol
CID 71621800
2-(2,4-Difluorophenyl)-1,1-difluoro-1-[5-[2-(3-fluorophenyl)ethynyl]pyridin-2-yl]-3-(tetrazol-1-yl)propan-2-ol
CID 71622350
2-(2,4-Difluorophenyl)-1,1-difluoro-1-[5-(4-fluorophenyl)pyridin-2-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 53497497
2-(2,4-Difluorophenyl)-1-[4-[4-(3-pyridyl)triazol-1-yl]-1-piperidyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 90682731

Frequently Asked Questions

What is the IUPAC name of (2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2S)-1,1-difluoro-2-(4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of (2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2S)-1,1-difluoro-2-(4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol (CID 157202439) is (2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2S)-1,1-difluoro-2-(4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2S)-1,1-difluoro-2-(4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2S)-1,1-difluoro-2-(4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol is Cc1ccc(-c2ccc(C(F)(F)[C@@](O)(Cn3cnnn3)c3ccc(C)cc3)nc2)cc1.Cc1ccc(-c2ccc(C(F)(F)[C@](O)(Cn3cnnn3)c3ccc(F)cc3)nc2)cc1.
What is the InChIKey of (2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2S)-1,1-difluoro-2-(4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is AQYLHQZLCAWENX-PDGCZZAKSA-N. The full InChI is InChI=1S/C23H21F2N5O.C22H18F3N5O/c1-16-3-7-18(8-4-16)19-9-12-21(26-13-19)23(24,25)22(31,14-30-15-27-28-29-30)20-10-5-17(2)6-11-20;1-15-2-4-16(5-3-15)17-6-11-20(26-12-17)22(24,25)21(31,13-30-14-27-28-29-30)18-7-9-19(23)10-8-18/h3-13,15,31H,14H2,1-2H3;2-12,14,31H,13H2,1H3/t22-;21-/m10/s1.
What are the key properties of (2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2S)-1,1-difluoro-2-(4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
(2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2S)-1,1-difluoro-2-(4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 846.87 g/mol, XLogP of 7.89, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1-difluoro-2-(4-fluorophenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2S)-1,1-difluoro-2-(4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 157202439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).