(1S,5R)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide

C15H18F3N3O3 — CID 124887194

IUPAC(1S,5R)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
SMILESO=C(NCCOc1ncccc1C(F)(F)F)N1C[C@H]2CC[C@@H](C1)O2
InChIInChI=1S/C15H18F3N3O3/c16-15(17,18)12-2-1-5-19-13(12)23-7-6-20-14(22)21-8-10-3-4-11(9-21)24-10/h1-2,5,10-11H,3-4,6-9H2,(H,20,22)/t10-,11+
InChIKeyRDKNKUSDNMCPBW-PHIMTYICSA-N
MW345.32 g/mol
LogP2.05
Rot. Bonds4

About (1S,5R)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide

(1S,5R)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 124887194) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is (1S,5R)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
PubChem CID124887194
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name(1S,5R)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
SMILESO=C(NCCOc1ncccc1C(F)(F)F)N1C[C@H]2CC[C@@H](C1)O2
InChIInChI=1S/C15H18F3N3O3/c16-15(17,18)12-2-1-5-19-13(12)23-7-6-20-14(22)21-8-10-3-4-11(9-21)24-10/h1-2,5,10-11H,3-4,6-9H2,(H,20,22)/t10-,11+
InChIKeyRDKNKUSDNMCPBW-PHIMTYICSA-N
XLogP2.05
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1-[2-[(3-fluoro-2-pyridinyl)oxy]ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122007390
4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120697837
2-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 120697842
3-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]propanoic acid
CID 122007372
N-[2-(4-methoxyphenyl)ethyl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carboxamide
CID 122251081
(2S,4S)-2-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidine-4-carboxamide;hydrochloride
CID 120639700
2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethanamine;hydrochloride
CID 71756841
2-[2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)ethoxy]acetic acid
CID 79463861
N-propan-2-yl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxamide
CID 138988299
5-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122122695
N-[2-oxo-2-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]acetamide
CID 122250991
2-methyl-3-[methyl-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]amino]propanoic acid
CID 122007379

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of (1S,5R)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide (CID 124887194) is (1S,5R)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for (1S,5R)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for (1S,5R)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide is O=C(NCCOc1ncccc1C(F)(F)F)N1C[C@H]2CC[C@@H](C1)O2.
What is the InChIKey of (1S,5R)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is RDKNKUSDNMCPBW-PHIMTYICSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c16-15(17,18)12-2-1-5-19-13(12)23-7-6-20-14(22)21-8-10-3-4-11(9-21)24-10/h1-2,5,10-11H,3-4,6-9H2,(H,20,22)/t10-,11+.
What are the key properties of (1S,5R)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide?
(1S,5R)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 345.32 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 124887194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).