3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine;2,2,2-trifluoroacetic acid

C19H27F3N2O4 — CID 73346033

IUPAC3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine;2,2,2-trifluoroacetic acid
SMILESCOCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCCN2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2.C2HF3O2/c1-20-7-5-13-9-17(13)14-8-16(11-18-10-14)21-12-15-4-2-3-6-19-15;3-2(4,5)1(6)7/h8,10-11,13,15,17,19H,2-7,9,12H2,1H3;(H,6,7)/t13-,15-,17-;/m0./s1
InChIKeyGGSYINSVAVQDCF-FWBJMGQWSA-N
MW404.43 g/mol
LogP3.38
Rot. Bonds7

About 3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine;2,2,2-trifluoroacetic acid

3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 73346033) has the molecular formula C19H27F3N2O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine;2,2,2-trifluoroacetic acid
PubChem CID73346033
Molecular FormulaC19H27F3N2O4
Molecular Weight404.43 g/mol
Exact Mass404.19
IUPAC Name3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine;2,2,2-trifluoroacetic acid
SMILESCOCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCCN2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2.C2HF3O2/c1-20-7-5-13-9-17(13)14-8-16(11-18-10-14)21-12-15-4-2-3-6-19-15;3-2(4,5)1(6)7/h8,10-11,13,15,17,19H,2-7,9,12H2,1H3;(H,6,7)/t13-,15-,17-;/m0./s1
InChIKeyGGSYINSVAVQDCF-FWBJMGQWSA-N
XLogP3.38
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine;2,2,2-trifluoroacetic acid (CID 73346033) is 3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine;2,2,2-trifluoroacetic acid is COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCCN2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is GGSYINSVAVQDCF-FWBJMGQWSA-N. The full InChI is InChI=1S/C17H26N2O2.C2HF3O2/c1-20-7-5-13-9-17(13)14-8-16(11-18-10-14)21-12-15-4-2-3-6-19-15;3-2(4,5)1(6)7/h8,10-11,13,15,17,19H,2-7,9,12H2,1H3;(H,6,7)/t13-,15-,17-;/m0./s1.
What are the key properties of 3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine;2,2,2-trifluoroacetic acid?
3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 404.43 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 73346033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).