2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid

C21H30ClF3N2O4 — CID 126642060

IUPAC2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid
SMILESCC(C)(O)[C@H]1CN(C2CCNCC2)[C@@H](Cc2ccc(Cl)cc2)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29ClN2O2.C2HF3O2/c1-19(2,23)18-12-22(16-7-9-21-10-8-16)17(13-24-18)11-14-3-5-15(20)6-4-14;3-2(4,5)1(6)7/h3-6,16-18,21,23H,7-13H2,1-2H3;(H,6,7)/t17-,18+;/m0./s1
InChIKeyWNUUCOYSNFCNTL-CJRXIRLBSA-N
MW466.93 g/mol
LogP3.11
Rot. Bonds4

About 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid

2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 126642060) has the molecular formula C21H30ClF3N2O4 and a molecular weight of 466.93 g/mol. Its IUPAC name is 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid
PubChem CID126642060
Molecular FormulaC21H30ClF3N2O4
Molecular Weight466.93 g/mol
Exact Mass466.18
IUPAC Name2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid
SMILESCC(C)(O)[C@H]1CN(C2CCNCC2)[C@@H](Cc2ccc(Cl)cc2)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29ClN2O2.C2HF3O2/c1-19(2,23)18-12-22(16-7-9-21-10-8-16)17(13-24-18)11-14-3-5-15(20)6-4-14;3-2(4,5)1(6)7/h3-6,16-18,21,23H,7-13H2,1-2H3;(H,6,7)/t17-,18+;/m0./s1
InChIKeyWNUUCOYSNFCNTL-CJRXIRLBSA-N
XLogP3.11
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 53.11
H-Bond Donors ≤ 53
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-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid (CID 126642060) is 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid is CC(C)(O)[C@H]1CN(C2CCNCC2)[C@@H](Cc2ccc(Cl)cc2)CO1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is WNUUCOYSNFCNTL-CJRXIRLBSA-N. The full InChI is InChI=1S/C19H29ClN2O2.C2HF3O2/c1-19(2,23)18-12-22(16-7-9-21-10-8-16)17(13-24-18)11-14-3-5-15(20)6-4-14;3-2(4,5)1(6)7/h3-6,16-18,21,23H,7-13H2,1-2H3;(H,6,7)/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-ol;2,2,2-trifluoroacetic acid?
2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]propan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 466.93 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 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-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126642060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).