(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

C22H17F7N4O — CID 171759348

IUPAC(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
SMILESO[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(c3ccc(C(F)(F)F)cc3)(C1)C2
InChIInChI=1S/C22H17F7N4O/c23-15-5-6-16(17(24)7-15)20(34,11-33-12-30-31-32-33)22(28,29)19-8-18(9-19,10-19)13-1-3-14(4-2-13)21(25,26)27/h1-7,12,34H,8-11H2/t18?,19?,20-/m0/s1
InChIKeyYNYJBMOUQBDOOT-MHJFOBGBSA-N
MW486.39 g/mol
LogP4.62
Rot. Bonds6

About (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

(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 (PubChem CID 171759348) has the molecular formula C22H17F7N4O and a molecular weight of 486.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171759348
Molecular FormulaC22H17F7N4O
Molecular Weight486.39 g/mol
Exact Mass486.13
IUPAC Name(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
SMILESO[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(c3ccc(C(F)(F)F)cc3)(C1)C2
InChIInChI=1S/C22H17F7N4O/c23-15-5-6-16(17(24)7-15)20(34,11-33-12-30-31-32-33)22(28,29)19-8-18(9-19,10-19)13-1-3-14(4-2-13)21(25,26)27/h1-7,12,34H,8-11H2/t18?,19?,20-/m0/s1
InChIKeyYNYJBMOUQBDOOT-MHJFOBGBSA-N
XLogP4.62
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.39
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(c3ccc(C(F)(F)F)cc3)(C1)C2.
What is the InChIKey of (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?
The InChIKey is YNYJBMOUQBDOOT-MHJFOBGBSA-N. The full InChI is InChI=1S/C22H17F7N4O/c23-15-5-6-16(17(24)7-15)20(34,11-33-12-30-31-32-33)22(28,29)19-8-18(9-19,10-19)13-1-3-14(4-2-13)21(25,26)27/h1-7,12,34H,8-11H2/t18?,19?,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 486.39 g/mol, XLogP of 4.62, 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-3-(tetrazol-1-yl)-1-[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol is sourced from PubChem (CID 171759348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).