3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-N,N-dimethylbicyclo[1.1.1]pentane-1-carboxamide

C18H19F4N5O2 — CID 171759432

IUPAC3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-N,N-dimethylbicyclo[1.1.1]pentane-1-carboxamide
SMILESCN(C)C(=O)C12CC(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)(C1)C2
InChIInChI=1S/C18H19F4N5O2/c1-26(2)14(28)15-6-16(7-15,8-15)18(21,22)17(29,9-27-10-23-24-25-27)12-4-3-11(19)5-13(12)20/h3-5,10,29H,6-9H2,1-2H3
InChIKeyXTUIOAAEKUPNGC-UHFFFAOYSA-N
MW413.38 g/mol
LogP1.73
Rot. Bonds6

About 3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-N,N-dimethylbicyclo[1.1.1]pentane-1-carboxamide

3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-N,N-dimethylbicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 171759432) has the molecular formula C18H19F4N5O2 and a molecular weight of 413.38 g/mol. Its IUPAC name is 3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-N,N-dimethylbicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound Name3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-N,N-dimethylbicyclo[1.1.1]pentane-1-carboxamide
PubChem CID171759432
Molecular FormulaC18H19F4N5O2
Molecular Weight413.38 g/mol
Exact Mass413.15
IUPAC Name3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-N,N-dimethylbicyclo[1.1.1]pentane-1-carboxamide
SMILESCN(C)C(=O)C12CC(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)(C1)C2
InChIInChI=1S/C18H19F4N5O2/c1-26(2)14(28)15-6-16(7-15,8-15)18(21,22)17(29,9-27-10-23-24-25-27)12-4-3-11(19)5-13(12)20/h3-5,10,29H,6-9H2,1-2H3
InChIKeyXTUIOAAEKUPNGC-UHFFFAOYSA-N
XLogP1.73
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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)-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
(2S)-1-(1-bicyclo[1.1.1]pentanyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 171759731
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
(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
(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)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 171759585
(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-methoxypyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
CID 171759944
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-N,N-dimethylbicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of 3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-N,N-dimethylbicyclo[1.1.1]pentane-1-carboxamide (CID 171759432) is 3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-N,N-dimethylbicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for 3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-N,N-dimethylbicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for 3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-N,N-dimethylbicyclo[1.1.1]pentane-1-carboxamide is CN(C)C(=O)C12CC(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)(C1)C2.
What is the InChIKey of 3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-N,N-dimethylbicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is XTUIOAAEKUPNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N5O2/c1-26(2)14(28)15-6-16(7-15,8-15)18(21,22)17(29,9-27-10-23-24-25-27)12-4-3-11(19)5-13(12)20/h3-5,10,29H,6-9H2,1-2H3.
What are the key properties of 3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-N,N-dimethylbicyclo[1.1.1]pentane-1-carboxamide?
3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-N,N-dimethylbicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 413.38 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-N,N-dimethylbicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 171759432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).