1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one

C24H29F3N2O3 — CID 171355695

IUPAC1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one
SMILESCN(C)CC1CN(C(=O)CCc2ccccc2C(F)(F)F)CCC1(O)c1cccc(O)c1
InChIInChI=1S/C24H29F3N2O3/c1-28(2)15-19-16-29(13-12-23(19,32)18-7-5-8-20(30)14-18)22(31)11-10-17-6-3-4-9-21(17)24(25,26)27/h3-9,14,19,30,32H,10-13,15-16H2,1-2H3
InChIKeyNKNBPIJIYFJAJH-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.64
Rot. Bonds6

About 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one

1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 171355695) has the molecular formula C24H29F3N2O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one
PubChem CID171355695
Molecular FormulaC24H29F3N2O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Name1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one
SMILESCN(C)CC1CN(C(=O)CCc2ccccc2C(F)(F)F)CCC1(O)c1cccc(O)c1
InChIInChI=1S/C24H29F3N2O3/c1-28(2)15-19-16-29(13-12-23(19,32)18-7-5-8-20(30)14-18)22(31)11-10-17-6-3-4-9-21(17)24(25,26)27/h3-9,14,19,30,32H,10-13,15-16H2,1-2H3
InChIKeyNKNBPIJIYFJAJH-UHFFFAOYSA-N
XLogP3.64
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one (CID 171355695) is 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one is CN(C)CC1CN(C(=O)CCc2ccccc2C(F)(F)F)CCC1(O)c1cccc(O)c1.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is NKNBPIJIYFJAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O3/c1-28(2)15-19-16-29(13-12-23(19,32)18-7-5-8-20(30)14-18)22(31)11-10-17-6-3-4-9-21(17)24(25,26)27/h3-9,14,19,30,32H,10-13,15-16H2,1-2H3.
What are the key properties of 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one?
1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 450.50 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 171355695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).