(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol

C21H17F5N4O — CID 171759029

IUPAC(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
SMILESO[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(c3ccc(F)cc3)(C1)C2
InChIInChI=1S/C21H17F5N4O/c22-14-3-1-13(2-4-14)18-8-19(9-18,10-18)21(25,26)20(31,11-30-12-27-28-29-30)16-6-5-15(23)7-17(16)24/h1-7,12,31H,8-11H2/t18?,19?,20-/m0/s1
InChIKeySWHSSBDHCHBWBZ-MHJFOBGBSA-N
MW436.38 g/mol
LogP3.74
Rot. Bonds6

About (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol

(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 171759029) has the molecular formula C21H17F5N4O and a molecular weight of 436.38 g/mol. Its IUPAC name is (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
PubChem CID171759029
Molecular FormulaC21H17F5N4O
Molecular Weight436.38 g/mol
Exact Mass436.13
IUPAC Name(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
SMILESO[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(c3ccc(F)cc3)(C1)C2
InChIInChI=1S/C21H17F5N4O/c22-14-3-1-13(2-4-14)18-8-19(9-18,10-18)21(25,26)20(31,11-30-12-27-28-29-30)16-6-5-15(23)7-17(16)24/h1-7,12,31H,8-11H2/t18?,19?,20-/m0/s1
InChIKeySWHSSBDHCHBWBZ-MHJFOBGBSA-N
XLogP3.74
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol with MolForge

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Related Compounds

(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
CID 171759348
4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile
CID 171759915
(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
CID 171759869
1-[3-[4-(difluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 171759057
(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-3-(tetrazol-1-yl)propan-2-ol
CID 171759458
(2R)-1-[3-[4-(3-aminooxetan-3-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 171759522
2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
CID 171759422
(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
CID 171759000
(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
CID 171759108
(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
CID 171759366
methyl 4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzoate
CID 171759511
(2S)-1-(1-bicyclo[1.1.1]pentanyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 171759731

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol (CID 171759029) is (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol is O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(c3ccc(F)cc3)(C1)C2.
What is the InChIKey of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is SWHSSBDHCHBWBZ-MHJFOBGBSA-N. The full InChI is InChI=1S/C21H17F5N4O/c22-14-3-1-13(2-4-14)18-8-19(9-18,10-18)21(25,26)20(31,11-30-12-27-28-29-30)16-6-5-15(23)7-17(16)24/h1-7,12,31H,8-11H2/t18?,19?,20-/m0/s1.
What are the key properties of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol?
(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 436.38 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 171759029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).