4-[2-[(1S,2R)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]morpholine;2,2,2-trifluoroacetic acid

C20H28F3N3O4 — CID 73347565

IUPAC4-[2-[(1S,2R)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]morpholine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ncc([C@@H]2C[C@H]2CCN2CCOCC2)cc1OC[C@@H]1CCN1
InChIInChI=1S/C18H27N3O2.C2HF3O2/c1-3-20-16(1)13-23-17-9-15(11-19-12-17)18-10-14(18)2-4-21-5-7-22-8-6-21;3-2(4,5)1(6)7/h9,11-12,14,16,18,20H,1-8,10,13H2;(H,6,7)/t14-,16+,18-;/m1./s1
InChIKeyVFCGCLHYFQQSIR-RLOSDUHESA-N
MW431.46 g/mol
LogP2.28
Rot. Bonds7

About 4-[2-[(1S,2R)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]morpholine;2,2,2-trifluoroacetic acid

4-[2-[(1S,2R)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]morpholine;2,2,2-trifluoroacetic acid (PubChem CID 73347565) has the molecular formula C20H28F3N3O4 and a molecular weight of 431.46 g/mol. Its IUPAC name is 4-[2-[(1S,2R)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-[(1S,2R)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]morpholine;2,2,2-trifluoroacetic acid
PubChem CID73347565
Molecular FormulaC20H28F3N3O4
Molecular Weight431.46 g/mol
Exact Mass431.20
IUPAC Name4-[2-[(1S,2R)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]morpholine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ncc([C@@H]2C[C@H]2CCN2CCOCC2)cc1OC[C@@H]1CCN1
InChIInChI=1S/C18H27N3O2.C2HF3O2/c1-3-20-16(1)13-23-17-9-15(11-19-12-17)18-10-14(18)2-4-21-5-7-22-8-6-21;3-2(4,5)1(6)7/h9,11-12,14,16,18,20H,1-8,10,13H2;(H,6,7)/t14-,16+,18-;/m1./s1
InChIKeyVFCGCLHYFQQSIR-RLOSDUHESA-N
XLogP2.28
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S,2R)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-[(1S,2R)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]morpholine;2,2,2-trifluoroacetic acid (CID 73347565) is 4-[2-[(1S,2R)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]morpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-[(1S,2R)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-[(1S,2R)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]morpholine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ncc([C@@H]2C[C@H]2CCN2CCOCC2)cc1OC[C@@H]1CCN1.
What is the InChIKey of 4-[2-[(1S,2R)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is VFCGCLHYFQQSIR-RLOSDUHESA-N. The full InChI is InChI=1S/C18H27N3O2.C2HF3O2/c1-3-20-16(1)13-23-17-9-15(11-19-12-17)18-10-14(18)2-4-21-5-7-22-8-6-21;3-2(4,5)1(6)7/h9,11-12,14,16,18,20H,1-8,10,13H2;(H,6,7)/t14-,16+,18-;/m1./s1.
What are the key properties of 4-[2-[(1S,2R)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]morpholine;2,2,2-trifluoroacetic acid?
4-[2-[(1S,2R)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 431.46 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S,2R)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 73347565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).