(1S,5R)-7,7-dimethyl-2-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptan-6-ol

C17H20F3N5O — CID 167827135

IUPAC(1S,5R)-7,7-dimethyl-2-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptan-6-ol
SMILESCC1(C)C(O)[C@@H]2CCN(Cc3ccc(-c4nn[nH]n4)cc3C(F)(F)F)[C@@H]21
InChIInChI=1S/C17H20F3N5O/c1-16(2)13-11(14(16)26)5-6-25(13)8-10-4-3-9(15-21-23-24-22-15)7-12(10)17(18,19)20/h3-4,7,11,13-14,26H,5-6,8H2,1-2H3,(H,21,22,23,24)/t11-,13+,14?/m1/s1
InChIKeyRIZIJUKXKBVJTQ-LXKBMQFRSA-N
MW367.38 g/mol
LogP2.48
Rot. Bonds3

About (1S,5R)-7,7-dimethyl-2-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptan-6-ol

(1S,5R)-7,7-dimethyl-2-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptan-6-ol (PubChem CID 167827135) has the molecular formula C17H20F3N5O and a molecular weight of 367.38 g/mol. Its IUPAC name is (1S,5R)-7,7-dimethyl-2-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptan-6-ol.

Molecular Properties

Compound Name(1S,5R)-7,7-dimethyl-2-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptan-6-ol
PubChem CID167827135
Molecular FormulaC17H20F3N5O
Molecular Weight367.38 g/mol
Exact Mass367.16
IUPAC Name(1S,5R)-7,7-dimethyl-2-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptan-6-ol
SMILESCC1(C)C(O)[C@@H]2CCN(Cc3ccc(-c4nn[nH]n4)cc3C(F)(F)F)[C@@H]21
InChIInChI=1S/C17H20F3N5O/c1-16(2)13-11(14(16)26)5-6-25(13)8-10-4-3-9(15-21-23-24-22-15)7-12(10)17(18,19)20/h3-4,7,11,13-14,26H,5-6,8H2,1-2H3,(H,21,22,23,24)/t11-,13+,14?/m1/s1
InChIKeyRIZIJUKXKBVJTQ-LXKBMQFRSA-N
XLogP2.48
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,5R)-7,7-dimethyl-2-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptan-6-ol with MolForge

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Related Compounds

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5-(3-tert-butylphenyl)-2H-tetrazole
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CID 176739427
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]butan-1-one
CID 166249045
(7S,8aS)-2-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methyl]-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 167903656

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7,7-dimethyl-2-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptan-6-ol?
The IUPAC name of (1S,5R)-7,7-dimethyl-2-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptan-6-ol (CID 167827135) is (1S,5R)-7,7-dimethyl-2-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptan-6-ol.
What is the SMILES notation for (1S,5R)-7,7-dimethyl-2-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptan-6-ol?
The canonical SMILES for (1S,5R)-7,7-dimethyl-2-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptan-6-ol is CC1(C)C(O)[C@@H]2CCN(Cc3ccc(-c4nn[nH]n4)cc3C(F)(F)F)[C@@H]21.
What is the InChIKey of (1S,5R)-7,7-dimethyl-2-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptan-6-ol?
The InChIKey is RIZIJUKXKBVJTQ-LXKBMQFRSA-N. The full InChI is InChI=1S/C17H20F3N5O/c1-16(2)13-11(14(16)26)5-6-25(13)8-10-4-3-9(15-21-23-24-22-15)7-12(10)17(18,19)20/h3-4,7,11,13-14,26H,5-6,8H2,1-2H3,(H,21,22,23,24)/t11-,13+,14?/m1/s1.
What are the key properties of (1S,5R)-7,7-dimethyl-2-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptan-6-ol?
(1S,5R)-7,7-dimethyl-2-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptan-6-ol has a molecular weight of 367.38 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7,7-dimethyl-2-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptan-6-ol is sourced from PubChem (CID 167827135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).