(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;2,2,2-trifluoroacetic acid

C22H32ClF3N2O4 — CID 126642231

IUPAC(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;2,2,2-trifluoroacetic acid
SMILESCOC(C)(C)[C@H]1CN(C2CCNCC2)[C@@H](Cc2ccc(Cl)cc2)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31ClN2O2.C2HF3O2/c1-20(2,24-3)19-13-23(17-8-10-22-11-9-17)18(14-25-19)12-15-4-6-16(21)7-5-15;3-2(4,5)1(6)7/h4-7,17-19,22H,8-14H2,1-3H3;(H,6,7)/t18-,19+;/m0./s1
InChIKeyGVVGVIWQBGVCLW-GRTNUQQKSA-N
MW480.96 g/mol
LogP3.76
Rot. Bonds5

About (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;2,2,2-trifluoroacetic acid

(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;2,2,2-trifluoroacetic acid (PubChem CID 126642231) has the molecular formula C22H32ClF3N2O4 and a molecular weight of 480.96 g/mol. Its IUPAC name is (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;2,2,2-trifluoroacetic acid
PubChem CID126642231
Molecular FormulaC22H32ClF3N2O4
Molecular Weight480.96 g/mol
Exact Mass480.20
IUPAC Name(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;2,2,2-trifluoroacetic acid
SMILESCOC(C)(C)[C@H]1CN(C2CCNCC2)[C@@H](Cc2ccc(Cl)cc2)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31ClN2O2.C2HF3O2/c1-20(2,24-3)19-13-23(17-8-10-22-11-9-17)18(14-25-19)12-15-4-6-16(21)7-5-15;3-2(4,5)1(6)7/h4-7,17-19,22H,8-14H2,1-3H3;(H,6,7)/t18-,19+;/m0./s1
InChIKeyGVVGVIWQBGVCLW-GRTNUQQKSA-N
XLogP3.76
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.96
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;2,2,2-trifluoroacetic acid (CID 126642231) is (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;2,2,2-trifluoroacetic acid is COC(C)(C)[C@H]1CN(C2CCNCC2)[C@@H](Cc2ccc(Cl)cc2)CO1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;2,2,2-trifluoroacetic acid?
The InChIKey is GVVGVIWQBGVCLW-GRTNUQQKSA-N. The full InChI is InChI=1S/C20H31ClN2O2.C2HF3O2/c1-20(2,24-3)19-13-23(17-8-10-22-11-9-17)18(14-25-19)12-15-4-6-16(21)7-5-15;3-2(4,5)1(6)7/h4-7,17-19,22H,8-14H2,1-3H3;(H,6,7)/t18-,19+;/m0./s1.
What are the key properties of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;2,2,2-trifluoroacetic acid?
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;2,2,2-trifluoroacetic acid has a molecular weight of 480.96 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126642231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).