(1R,5S)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

C14H11F3N2O5 — CID 135118218

IUPAC(1R,5S)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H11F3N2O5/c15-14(16,17)8-2-1-7(3-18-8)9(20)19-5-12(10(21)22)4-13(12,6-19)11(23)24/h1-3H,4-6H2,(H,21,22)(H,23,24)/t12-,13+
InChIKeyVIHLCMCPYLUCGE-BETUJISGSA-N
MW344.25 g/mol
LogP1.10
Rot. Bonds3

About (1R,5S)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

(1R,5S)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (PubChem CID 135118218) has the molecular formula C14H11F3N2O5 and a molecular weight of 344.25 g/mol. Its IUPAC name is (1R,5S)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
PubChem CID135118218
Molecular FormulaC14H11F3N2O5
Molecular Weight344.25 g/mol
Exact Mass344.06
IUPAC Name(1R,5S)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H11F3N2O5/c15-14(16,17)8-2-1-7(3-18-8)9(20)19-5-12(10(21)22)4-13(12,6-19)11(23)24/h1-3H,4-6H2,(H,21,22)(H,23,24)/t12-,13+
InChIKeyVIHLCMCPYLUCGE-BETUJISGSA-N
XLogP1.10
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,5S)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid with MolForge

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Related Compounds

phenyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]methanone
CID 33497333
(4-hydroxypiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 43424156
1,3-thiazolidin-3-yl-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 122332091
(3-hydroxypyrrolidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 62917121
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 51931215
(4-aminopiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride
CID 119375608
(4-benzylpiperazin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 30773012
bis[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 87948655
(2-phenyl-1,3-thiazolidin-3-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 122329188
[3-(methylamino)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride
CID 119413882
[4-(aminomethyl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride
CID 119423684
3-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]cyclobutan-1-one
CID 138978128

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The IUPAC name of (1R,5S)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (CID 135118218) is (1R,5S)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.
What is the SMILES notation for (1R,5S)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The canonical SMILES for (1R,5S)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is O=C(c1ccc(C(F)(F)F)nc1)N1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (1R,5S)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The InChIKey is VIHLCMCPYLUCGE-BETUJISGSA-N. The full InChI is InChI=1S/C14H11F3N2O5/c15-14(16,17)8-2-1-7(3-18-8)9(20)19-5-12(10(21)22)4-13(12,6-19)11(23)24/h1-3H,4-6H2,(H,21,22)(H,23,24)/t12-,13+.
What are the key properties of (1R,5S)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
(1R,5S)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid has a molecular weight of 344.25 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is sourced from PubChem (CID 135118218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).