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

C18H15F4N5OS — CID 171759162

IUPAC(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-(1,3-thiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]propan-2-ol
SMILESO[C@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(c3nccs3)(C1)C2
InChIInChI=1S/C18H15F4N5OS/c19-11-1-2-12(13(20)5-11)17(28,9-27-10-24-25-26-27)18(21,22)16-6-15(7-16,8-16)14-23-3-4-29-14/h1-5,10,28H,6-9H2/t15?,16?,17-/m1/s1
InChIKeyBQTLMSBWXBOKRP-OFLPRAFFSA-N
MW425.41 g/mol
LogP3.05
Rot. Bonds6

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

(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-(1,3-thiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]propan-2-ol (PubChem CID 171759162) has the molecular formula C18H15F4N5OS and a molecular weight of 425.41 g/mol. Its IUPAC name is (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-(1,3-thiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]propan-2-ol.

Molecular Properties

Compound Name(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-(1,3-thiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]propan-2-ol
PubChem CID171759162
Molecular FormulaC18H15F4N5OS
Molecular Weight425.41 g/mol
Exact Mass425.09
IUPAC Name(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-(1,3-thiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]propan-2-ol
SMILESO[C@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(c3nccs3)(C1)C2
InChIInChI=1S/C18H15F4N5OS/c19-11-1-2-12(13(20)5-11)17(28,9-27-10-24-25-26-27)18(21,22)16-6-15(7-16,8-16)14-23-3-4-29-14/h1-5,10,28H,6-9H2/t15?,16?,17-/m1/s1
InChIKeyBQTLMSBWXBOKRP-OFLPRAFFSA-N
XLogP3.05
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(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)-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
(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-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
CID 171759348
(2S)-1-(1-bicyclo[1.1.1]pentanyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 171759731
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)-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-[4-(4-methylpiperazin-1-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
CID 171759000
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-(2-methoxypyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
CID 171759944
1-[3-[4-(3,3-difluoro-2-hydroxypropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 171758987

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-(1,3-thiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]propan-2-ol?
The IUPAC name of (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-(1,3-thiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]propan-2-ol (CID 171759162) is (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-(1,3-thiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]propan-2-ol.
What is the SMILES notation for (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-(1,3-thiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]propan-2-ol?
The canonical SMILES for (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-(1,3-thiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]propan-2-ol is O[C@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(c3nccs3)(C1)C2.
What is the InChIKey of (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-(1,3-thiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]propan-2-ol?
The InChIKey is BQTLMSBWXBOKRP-OFLPRAFFSA-N. The full InChI is InChI=1S/C18H15F4N5OS/c19-11-1-2-12(13(20)5-11)17(28,9-27-10-24-25-26-27)18(21,22)16-6-15(7-16,8-16)14-23-3-4-29-14/h1-5,10,28H,6-9H2/t15?,16?,17-/m1/s1.
What are the key properties of (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-(1,3-thiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]propan-2-ol?
(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-(1,3-thiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]propan-2-ol has a molecular weight of 425.41 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-(1,3-thiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]propan-2-ol is sourced from PubChem (CID 171759162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).