(1S,4S)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C15H15F3N6O2 — CID 66654798

IUPAC(1S,4S)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)N1C[C@@H]2C[C@H]1CN2Cc1nnnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H15F3N6O2/c16-15(17,18)9-1-3-10(4-2-9)24-13(19-20-21-24)8-22-6-12-5-11(22)7-23(12)14(25)26/h1-4,11-12H,5-8H2,(H,25,26)/t11-,12-/m0/s1
InChIKeyOTNQENIGHWNPMI-RYUDHWBXSA-N
MW368.32 g/mol
LogP1.62
Rot. Bonds3

About (1S,4S)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4S)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 66654798) has the molecular formula C15H15F3N6O2 and a molecular weight of 368.32 g/mol. Its IUPAC name is (1S,4S)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID66654798
Molecular FormulaC15H15F3N6O2
Molecular Weight368.32 g/mol
Exact Mass368.12
IUPAC Name(1S,4S)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)N1C[C@@H]2C[C@H]1CN2Cc1nnnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H15F3N6O2/c16-15(17,18)9-1-3-10(4-2-9)24-13(19-20-21-24)8-22-6-12-5-11(22)7-23(12)14(25)26/h1-4,11-12H,5-8H2,(H,25,26)/t11-,12-/m0/s1
InChIKeyOTNQENIGHWNPMI-RYUDHWBXSA-N
XLogP1.62
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4S)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 66654798) is (1S,4S)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4S)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4S)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)N1C[C@@H]2C[C@H]1CN2Cc1nnnn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (1S,4S)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is OTNQENIGHWNPMI-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H15F3N6O2/c16-15(17,18)9-1-3-10(4-2-9)24-13(19-20-21-24)8-22-6-12-5-11(22)7-23(12)14(25)26/h1-4,11-12H,5-8H2,(H,25,26)/t11-,12-/m0/s1.
What are the key properties of (1S,4S)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4S)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 368.32 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 66654798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).