1-[(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone;hydrochloride

C23H28ClF3N2O3 — CID 175119456

IUPAC1-[(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone;hydrochloride
SMILESCOc1cccc([C@]2(O)CCN(C(=O)Cc3cc(F)c(F)cc3F)C[C@H]2CN(C)C)c1.Cl
InChIInChI=1S/C23H27F3N2O3.ClH/c1-27(2)13-17-14-28(22(29)10-15-9-20(25)21(26)12-19(15)24)8-7-23(17,30)16-5-4-6-18(11-16)31-3;/h4-6,9,11-12,17,30H,7-8,10,13-14H2,1-3H3;1H/t17-,23-;/m1./s1
InChIKeyCWCHKGVBDJQIRA-RPQSWWTGSA-N
MW472.94 g/mol
LogP3.37
Rot. Bonds6

About 1-[(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone;hydrochloride

1-[(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone;hydrochloride (PubChem CID 175119456) has the molecular formula C23H28ClF3N2O3 and a molecular weight of 472.94 g/mol. Its IUPAC name is 1-[(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone;hydrochloride
PubChem CID175119456
Molecular FormulaC23H28ClF3N2O3
Molecular Weight472.94 g/mol
Exact Mass472.17
IUPAC Name1-[(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone;hydrochloride
SMILESCOc1cccc([C@]2(O)CCN(C(=O)Cc3cc(F)c(F)cc3F)C[C@H]2CN(C)C)c1.Cl
InChIInChI=1S/C23H27F3N2O3.ClH/c1-27(2)13-17-14-28(22(29)10-15-9-20(25)21(26)12-19(15)24)8-7-23(17,30)16-5-4-6-18(11-16)31-3;/h4-6,9,11-12,17,30H,7-8,10,13-14H2,1-3H3;1H/t17-,23-;/m1./s1
InChIKeyCWCHKGVBDJQIRA-RPQSWWTGSA-N
XLogP3.37
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.94
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone;hydrochloride?
The IUPAC name of 1-[(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone;hydrochloride (CID 175119456) is 1-[(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone;hydrochloride is COc1cccc([C@]2(O)CCN(C(=O)Cc3cc(F)c(F)cc3F)C[C@H]2CN(C)C)c1.Cl.
What is the InChIKey of 1-[(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone;hydrochloride?
The InChIKey is CWCHKGVBDJQIRA-RPQSWWTGSA-N. The full InChI is InChI=1S/C23H27F3N2O3.ClH/c1-27(2)13-17-14-28(22(29)10-15-9-20(25)21(26)12-19(15)24)8-7-23(17,30)16-5-4-6-18(11-16)31-3;/h4-6,9,11-12,17,30H,7-8,10,13-14H2,1-3H3;1H/t17-,23-;/m1./s1.
What are the key properties of 1-[(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone;hydrochloride?
1-[(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone;hydrochloride has a molecular weight of 472.94 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone;hydrochloride is sourced from PubChem (CID 175119456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).