1-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one

C17H23F3N2O — CID 128986438

IUPAC1-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(CCC(=O)N2CC(N)CCC2C(F)(F)F)c(C)c1
InChIInChI=1S/C17H23F3N2O/c1-11-3-4-13(12(2)9-11)5-8-16(23)22-10-14(21)6-7-15(22)17(18,19)20/h3-4,9,14-15H,5-8,10,21H2,1-2H3
InChIKeyAEDCHFYSWMIAGJ-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.12
Rot. Bonds3

About 1-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one

1-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one (PubChem CID 128986438) has the molecular formula C17H23F3N2O and a molecular weight of 328.38 g/mol. Its IUPAC name is 1-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one
PubChem CID128986438
Molecular FormulaC17H23F3N2O
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC Name1-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(CCC(=O)N2CC(N)CCC2C(F)(F)F)c(C)c1
InChIInChI=1S/C17H23F3N2O/c1-11-3-4-13(12(2)9-11)5-8-16(23)22-10-14(21)6-7-15(22)17(18,19)20/h3-4,9,14-15H,5-8,10,21H2,1-2H3
InChIKeyAEDCHFYSWMIAGJ-UHFFFAOYSA-N
XLogP3.12
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 128986364
1-[(3S)-3-aminopiperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one
CID 124628215
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one
CID 124611243
N-(4-aminocyclohexyl)-3-(2,4-dimethylphenyl)propanamide;hydrochloride
CID 119475057
[(2S,5S)-5-amino-2-(trifluoromethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 129359380
3-(2,4-dimethylphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119488419
2-(4-aminocyclohexyl)oxy-1-[5-amino-2-(trifluoromethyl)piperidin-1-yl]ethanone
CID 167784422
1-amino-4-(2,4-dimethylphenyl)butan-2-one
CID 82281462
N-cyclopropyl-1-[3-(2,4-dimethylphenyl)propanoyl]pyrrolidine-2-carboxamide
CID 86924438
(4aR,7aS)-1-[3-(2,4-dimethylphenyl)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 100697363
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
1-cyclohexyl-3-(2,4-dimethylphenyl)propan-1-one
CID 24726322

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one?
The IUPAC name of 1-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one (CID 128986438) is 1-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one.
What is the SMILES notation for 1-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one?
The canonical SMILES for 1-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one is Cc1ccc(CCC(=O)N2CC(N)CCC2C(F)(F)F)c(C)c1.
What is the InChIKey of 1-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one?
The InChIKey is AEDCHFYSWMIAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O/c1-11-3-4-13(12(2)9-11)5-8-16(23)22-10-14(21)6-7-15(22)17(18,19)20/h3-4,9,14-15H,5-8,10,21H2,1-2H3.
What are the key properties of 1-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one?
1-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one has a molecular weight of 328.38 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-(trifluoromethyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one is sourced from PubChem (CID 128986438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).