(1S,4S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde

C12H12F3N3O — CID 154464772

IUPAC(1S,4S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde
SMILESO=CN1C[C@@H]2C[C@H]1CN2c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)8-1-2-16-11(3-8)18-6-9-4-10(18)5-17(9)7-19/h1-3,7,9-10H,4-6H2/t9-,10-/m0/s1
InChIKeyLSTJODXIQAJBCE-UWVGGRQHSA-N
MW271.24 g/mol
LogP1.52
Rot. Bonds2

About (1S,4S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde

(1S,4S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde (PubChem CID 154464772) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is (1S,4S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde.

Molecular Properties

Compound Name(1S,4S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde
PubChem CID154464772
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name(1S,4S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde
SMILESO=CN1C[C@@H]2C[C@H]1CN2c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)8-1-2-16-11(3-8)18-6-9-4-10(18)5-17(9)7-19/h1-3,7,9-10H,4-6H2/t9-,10-/m0/s1
InChIKeyLSTJODXIQAJBCE-UWVGGRQHSA-N
XLogP1.52
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide
CID 143666594
N-hydroxy-4-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide
CID 59783648
2-[(1S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyrimidine-5-carboxylic acid
CID 70253893
1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2,5-dione
CID 76900169
(3R,6S)-6-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 99857723
2-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 79372086
2-[2-(chloromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine
CID 66329106
[(2S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]methanol
CID 124506768
2-(4-bromopiperidin-1-yl)-4-(trifluoromethyl)pyridine
CID 80674656
(5S)-1-methoxy-5-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]imidazolidin-4-ol
CID 151784709
3-[(1S,3R)-3-(2,2-dimethylpropylamino)-1-propan-2-ylcyclopentyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbaldehyde
CID 87714868
1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;dihydrochloride
CID 67243169

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde?
The IUPAC name of (1S,4S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde (CID 154464772) is (1S,4S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde.
What is the SMILES notation for (1S,4S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde?
The canonical SMILES for (1S,4S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde is O=CN1C[C@@H]2C[C@H]1CN2c1cc(C(F)(F)F)ccn1.
What is the InChIKey of (1S,4S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde?
The InChIKey is LSTJODXIQAJBCE-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H12F3N3O/c13-12(14,15)8-1-2-16-11(3-8)18-6-9-4-10(18)5-17(9)7-19/h1-3,7,9-10H,4-6H2/t9-,10-/m0/s1.
What are the key properties of (1S,4S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde?
(1S,4S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde has a molecular weight of 271.24 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde is sourced from PubChem (CID 154464772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).