(3R)-1-[(3R)-3-(methylamino)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one

C17H23F3N2O — CID 124587837

IUPAC(3R)-1-[(3R)-3-(methylamino)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
SMILESCN[C@@H]1CCCN(C(=O)C[C@@H](C)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C17H23F3N2O/c1-12(14-7-3-4-8-15(14)17(18,19)20)10-16(23)22-9-5-6-13(11-22)21-2/h3-4,7-8,12-13,21H,5-6,9-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyRLUHBFHWPLUWLD-CHWSQXEVSA-N
MW328.38 g/mol
LogP3.41
Rot. Bonds4

About (3R)-1-[(3R)-3-(methylamino)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one

(3R)-1-[(3R)-3-(methylamino)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 124587837) has the molecular formula C17H23F3N2O and a molecular weight of 328.38 g/mol. Its IUPAC name is (3R)-1-[(3R)-3-(methylamino)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name(3R)-1-[(3R)-3-(methylamino)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
PubChem CID124587837
Molecular FormulaC17H23F3N2O
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC Name(3R)-1-[(3R)-3-(methylamino)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
SMILESCN[C@@H]1CCCN(C(=O)C[C@@H](C)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C17H23F3N2O/c1-12(14-7-3-4-8-15(14)17(18,19)20)10-16(23)22-9-5-6-13(11-22)21-2/h3-4,7-8,12-13,21H,5-6,9-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyRLUHBFHWPLUWLD-CHWSQXEVSA-N
XLogP3.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119488101
1-[3-(methylamino)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119493476
N-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]-2-(trifluoromethyl)benzamide;hydrochloride
CID 119489961
(3R)-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 124596058
1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 120997643
(2S)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
CID 124688478
(3S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 124779347
(3S,4S)-4-(trifluoromethyl)-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 120951077
2-[4-[3-[2-(trifluoromethyl)phenyl]butanoyl]morpholin-2-yl]acetic acid
CID 119248673
(3S)-1-[(3S)-3-(methylamino)piperidin-1-yl]-3-pyridin-4-ylbutan-1-one
CID 124587850
[3-[3-(methylamino)piperidin-1-yl]-1-(2-methylphenyl)-3-oxopropyl]urea
CID 119487798
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119664312

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3R)-3-(methylamino)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of (3R)-1-[(3R)-3-(methylamino)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one (CID 124587837) is (3R)-1-[(3R)-3-(methylamino)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for (3R)-1-[(3R)-3-(methylamino)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for (3R)-1-[(3R)-3-(methylamino)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one is CN[C@@H]1CCCN(C(=O)C[C@@H](C)c2ccccc2C(F)(F)F)C1.
What is the InChIKey of (3R)-1-[(3R)-3-(methylamino)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is RLUHBFHWPLUWLD-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H23F3N2O/c1-12(14-7-3-4-8-15(14)17(18,19)20)10-16(23)22-9-5-6-13(11-22)21-2/h3-4,7-8,12-13,21H,5-6,9-11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of (3R)-1-[(3R)-3-(methylamino)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one?
(3R)-1-[(3R)-3-(methylamino)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 328.38 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3R)-3-(methylamino)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 124587837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).