(2S)-2-amino-4-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one

C17H24F3N3O — CID 118427533

IUPAC(2S)-2-amino-4-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H24F3N3O/c1-12(2)10-15(21)16(24)23-8-6-22(7-9-23)14-5-3-4-13(11-14)17(18,19)20/h3-5,11-12,15H,6-10,21H2,1-2H3/t15-/m0/s1
InChIKeyYFEZVVUICVIMJD-HNNXBMFYSA-N
MW343.39 g/mol
LogP2.73
Rot. Bonds4

About (2S)-2-amino-4-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one

(2S)-2-amino-4-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one (PubChem CID 118427533) has the molecular formula C17H24F3N3O and a molecular weight of 343.39 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one
PubChem CID118427533
Molecular FormulaC17H24F3N3O
Molecular Weight343.39 g/mol
Exact Mass343.19
IUPAC Name(2S)-2-amino-4-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H24F3N3O/c1-12(2)10-15(21)16(24)23-8-6-22(7-9-23)14-5-3-4-13(11-14)17(18,19)20/h3-5,11-12,15H,6-10,21H2,1-2H3/t15-/m0/s1
InChIKeyYFEZVVUICVIMJD-HNNXBMFYSA-N
XLogP2.73
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]urea
CID 51968388
(2S)-2-amino-4-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]pentan-1-one;dihydrochloride
CID 119858407
(2S)-2-amino-4-methyl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one
CID 119729298
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 18082732
3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 78769873
2-amino-2-(oxan-4-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;dihydrochloride
CID 120796843
3-amino-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119952649
[2-(methylamino)-2-oxoethyl] 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 69364898
[2-oxo-1-phenyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] carbamate
CID 175584788
4-methyl-N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]benzamide
CID 74292426
methyl (2S,3S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate
CID 40576416

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one?
The IUPAC name of (2S)-2-amino-4-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one (CID 118427533) is (2S)-2-amino-4-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one.
What is the SMILES notation for (2S)-2-amino-4-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one?
The canonical SMILES for (2S)-2-amino-4-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one is CC(C)C[C@H](N)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2S)-2-amino-4-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one?
The InChIKey is YFEZVVUICVIMJD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24F3N3O/c1-12(2)10-15(21)16(24)23-8-6-22(7-9-23)14-5-3-4-13(11-14)17(18,19)20/h3-5,11-12,15H,6-10,21H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-2-amino-4-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one?
(2S)-2-amino-4-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one has a molecular weight of 343.39 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 118427533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).