5-methyl-4-[5-[[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile

C16H15F3N6O — CID 130388585

IUPAC5-methyl-4-[5-[[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1cc(C#N)c(C(F)(F)F)cc1-n1nnnc1CN1C[C@@H]2CC1CO2
InChIInChI=1S/C16H15F3N6O/c1-9-2-10(5-20)13(16(17,18)19)4-14(9)25-15(21-22-23-25)7-24-6-12-3-11(24)8-26-12/h2,4,11-12H,3,6-8H2,1H3/t11?,12-/m0/s1
InChIKeyNNJCUNRJKRWZSF-KIYNQFGBSA-N
MW364.33 g/mol
LogP1.83
Rot. Bonds3

About 5-methyl-4-[5-[[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile

5-methyl-4-[5-[[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 130388585) has the molecular formula C16H15F3N6O and a molecular weight of 364.33 g/mol. Its IUPAC name is 5-methyl-4-[5-[[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-methyl-4-[5-[[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID130388585
Molecular FormulaC16H15F3N6O
Molecular Weight364.33 g/mol
Exact Mass364.13
IUPAC Name5-methyl-4-[5-[[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1cc(C#N)c(C(F)(F)F)cc1-n1nnnc1CN1C[C@@H]2CC1CO2
InChIInChI=1S/C16H15F3N6O/c1-9-2-10(5-20)13(16(17,18)19)4-14(9)25-15(21-22-23-25)7-24-6-12-3-11(24)8-26-12/h2,4,11-12H,3,6-8H2,1H3/t11?,12-/m0/s1
InChIKeyNNJCUNRJKRWZSF-KIYNQFGBSA-N
XLogP1.83
TPSA79.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[5-[[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-methyl-4-[5-[[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 130388585) is 5-methyl-4-[5-[[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-methyl-4-[5-[[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-methyl-4-[5-[[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile is Cc1cc(C#N)c(C(F)(F)F)cc1-n1nnnc1CN1C[C@@H]2CC1CO2.
What is the InChIKey of 5-methyl-4-[5-[[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is NNJCUNRJKRWZSF-KIYNQFGBSA-N. The full InChI is InChI=1S/C16H15F3N6O/c1-9-2-10(5-20)13(16(17,18)19)4-14(9)25-15(21-22-23-25)7-24-6-12-3-11(24)8-26-12/h2,4,11-12H,3,6-8H2,1H3/t11?,12-/m0/s1.
What are the key properties of 5-methyl-4-[5-[[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile?
5-methyl-4-[5-[[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 364.33 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[5-[[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 130388585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).