(2R)-1-[(3R)-3-aminopiperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one

C16H21F3N2O — CID 124593410

IUPAC(2R)-1-[(3R)-3-aminopiperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESC[C@H](Cc1cccc(C(F)(F)F)c1)C(=O)N1CCC[C@@H](N)C1
InChIInChI=1S/C16H21F3N2O/c1-11(15(22)21-7-3-6-14(20)10-21)8-12-4-2-5-13(9-12)16(17,18)19/h2,4-5,9,11,14H,3,6-8,10,20H2,1H3/t11-,14-/m1/s1
InChIKeyVTJLVZHMNMMLIT-BXUZGUMPSA-N
MW314.35 g/mol
LogP2.83
Rot. Bonds3

About (2R)-1-[(3R)-3-aminopiperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one

(2R)-1-[(3R)-3-aminopiperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 124593410) has the molecular formula C16H21F3N2O and a molecular weight of 314.35 g/mol. Its IUPAC name is (2R)-1-[(3R)-3-aminopiperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3R)-3-aminopiperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
PubChem CID124593410
Molecular FormulaC16H21F3N2O
Molecular Weight314.35 g/mol
Exact Mass314.16
IUPAC Name(2R)-1-[(3R)-3-aminopiperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESC[C@H](Cc1cccc(C(F)(F)F)c1)C(=O)N1CCC[C@@H](N)C1
InChIInChI=1S/C16H21F3N2O/c1-11(15(22)21-7-3-6-14(20)10-21)8-12-4-2-5-13(9-12)16(17,18)19/h2,4-5,9,11,14H,3,6-8,10,20H2,1H3/t11-,14-/m1/s1
InChIKeyVTJLVZHMNMMLIT-BXUZGUMPSA-N
XLogP2.83
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 111561047
(3R)-1-[(2R)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 124692978
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 119410179
1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119355623
1-(3-aminopiperidin-1-yl)-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one
CID 119379948
1-(3-aminopiperidin-1-yl)-4-(3-fluorophenyl)-2-methylbutan-1-one
CID 119377577
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 119484156
2-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 119649404
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 119662270
2-amino-2-methyl-1-[(3S)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one
CID 95545428
2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 119395730
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 120803857

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3R)-3-aminopiperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of (2R)-1-[(3R)-3-aminopiperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one (CID 124593410) is (2R)-1-[(3R)-3-aminopiperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for (2R)-1-[(3R)-3-aminopiperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for (2R)-1-[(3R)-3-aminopiperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one is C[C@H](Cc1cccc(C(F)(F)F)c1)C(=O)N1CCC[C@@H](N)C1.
What is the InChIKey of (2R)-1-[(3R)-3-aminopiperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is VTJLVZHMNMMLIT-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H21F3N2O/c1-11(15(22)21-7-3-6-14(20)10-21)8-12-4-2-5-13(9-12)16(17,18)19/h2,4-5,9,11,14H,3,6-8,10,20H2,1H3/t11-,14-/m1/s1.
What are the key properties of (2R)-1-[(3R)-3-aminopiperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one?
(2R)-1-[(3R)-3-aminopiperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 314.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3R)-3-aminopiperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 124593410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).