2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate

C21H28ClF3N2O3 — CID 126642063

IUPAC2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate
SMILESCC(C)(OC(=O)C(F)(F)F)[C@H]1CN(C2CCNCC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C21H28ClF3N2O3/c1-20(2,30-19(28)21(23,24)25)18-12-27(16-7-9-26-10-8-16)17(13-29-18)11-14-3-5-15(22)6-4-14/h3-6,16-18,26H,7-13H2,1-2H3/t17-,18+/m0/s1
InChIKeyMZRVJRVOHVIGRU-ZWKOTPCHSA-N
MW448.91 g/mol
LogP3.59
Rot. Bonds5

About 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate

2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate (PubChem CID 126642063) has the molecular formula C21H28ClF3N2O3 and a molecular weight of 448.91 g/mol. Its IUPAC name is 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate
PubChem CID126642063
Molecular FormulaC21H28ClF3N2O3
Molecular Weight448.91 g/mol
Exact Mass448.17
IUPAC Name2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate
SMILESCC(C)(OC(=O)C(F)(F)F)[C@H]1CN(C2CCNCC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C21H28ClF3N2O3/c1-20(2,30-19(28)21(23,24)25)18-12-27(16-7-9-26-10-8-16)17(13-29-18)11-14-3-5-15(22)6-4-14/h3-6,16-18,26H,7-13H2,1-2H3/t17-,18+/m0/s1
InChIKeyMZRVJRVOHVIGRU-ZWKOTPCHSA-N
XLogP3.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate?
The IUPAC name of 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate (CID 126642063) is 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate is CC(C)(OC(=O)C(F)(F)F)[C@H]1CN(C2CCNCC2)[C@@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate?
The InChIKey is MZRVJRVOHVIGRU-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H28ClF3N2O3/c1-20(2,30-19(28)21(23,24)25)18-12-27(16-7-9-26-10-8-16)17(13-29-18)11-14-3-5-15(22)6-4-14/h3-6,16-18,26H,7-13H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate?
2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate has a molecular weight of 448.91 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 126642063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).