(1S,3R,4S)-3-[4-[5-(trifluoromethyl)-2H-pyridin-1-yl]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane

C17H17F3N2O — CID 150696154

IUPAC(1S,3R,4S)-3-[4-[5-(trifluoromethyl)-2H-pyridin-1-yl]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESFC(F)(F)C1=CN(c2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)CC=C1
InChIInChI=1S/C17H17F3N2O/c18-17(19,20)12-2-1-7-22(10-12)13-5-3-11(4-6-13)16-15-8-14(23-16)9-21-15/h1-6,10,14-16,21H,7-9H2/t14-,15-,16+/m0/s1
InChIKeyJKWSVQGXVJWMLX-HRCADAONSA-N
MW322.33 g/mol
LogP3.31
Rot. Bonds2

About (1S,3R,4S)-3-[4-[5-(trifluoromethyl)-2H-pyridin-1-yl]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane

(1S,3R,4S)-3-[4-[5-(trifluoromethyl)-2H-pyridin-1-yl]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 150696154) has the molecular formula C17H17F3N2O and a molecular weight of 322.33 g/mol. Its IUPAC name is (1S,3R,4S)-3-[4-[5-(trifluoromethyl)-2H-pyridin-1-yl]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,3R,4S)-3-[4-[5-(trifluoromethyl)-2H-pyridin-1-yl]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID150696154
Molecular FormulaC17H17F3N2O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC Name(1S,3R,4S)-3-[4-[5-(trifluoromethyl)-2H-pyridin-1-yl]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESFC(F)(F)C1=CN(c2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)CC=C1
InChIInChI=1S/C17H17F3N2O/c18-17(19,20)12-2-1-7-22(10-12)13-5-3-11(4-6-13)16-15-8-14(23-16)9-21-15/h1-6,10,14-16,21H,7-9H2/t14-,15-,16+/m0/s1
InChIKeyJKWSVQGXVJWMLX-HRCADAONSA-N
XLogP3.31
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-3-yl)phenyl]-6-(trifluoromethyl)pyridin-3-amine
CID 145007788
2-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 158279010
5-(2-fluoropropan-2-yl)-N-[4-[(1R,3S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyrazin-2-amine
CID 145007787
6-methyl-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridine-3-carboxamide
CID 145006148
1-(4-methylsulfonylphenyl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2H-pyridine
CID 91330324
5-cyclopropyl-2-methyl-1-[4-(trifluoromethyl)phenyl]piperazine
CID 64932560
ethyl (E)-3-amino-2-chloro-5-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-oxopent-2-enimidate
CID 158108821
3-(4-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-amine
CID 133180308
3-[4-(trifluoromethyl)phenyl]-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
CID 106364340
6-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 18457038
2-[3-(trifluoromethyl)phenyl]-2,5-diazabicyclo[2.2.0]hexane
CID 70302468
5-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 156800900

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3-[4-[5-(trifluoromethyl)-2H-pyridin-1-yl]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,3R,4S)-3-[4-[5-(trifluoromethyl)-2H-pyridin-1-yl]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 150696154) is (1S,3R,4S)-3-[4-[5-(trifluoromethyl)-2H-pyridin-1-yl]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,3R,4S)-3-[4-[5-(trifluoromethyl)-2H-pyridin-1-yl]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,3R,4S)-3-[4-[5-(trifluoromethyl)-2H-pyridin-1-yl]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane is FC(F)(F)C1=CN(c2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)CC=C1.
What is the InChIKey of (1S,3R,4S)-3-[4-[5-(trifluoromethyl)-2H-pyridin-1-yl]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is JKWSVQGXVJWMLX-HRCADAONSA-N. The full InChI is InChI=1S/C17H17F3N2O/c18-17(19,20)12-2-1-7-22(10-12)13-5-3-11(4-6-13)16-15-8-14(23-16)9-21-15/h1-6,10,14-16,21H,7-9H2/t14-,15-,16+/m0/s1.
What are the key properties of (1S,3R,4S)-3-[4-[5-(trifluoromethyl)-2H-pyridin-1-yl]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
(1S,3R,4S)-3-[4-[5-(trifluoromethyl)-2H-pyridin-1-yl]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 322.33 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3-[4-[5-(trifluoromethyl)-2H-pyridin-1-yl]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 150696154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).