(2S)-2-amino-3,3-dimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]butanamide;dihydrochloride

C15H30Cl2F3N3O — CID 119898422

IUPAC(2S)-2-amino-3,3-dimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]butanamide;dihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCCC1CCN(CC(F)(F)F)CC1.Cl.Cl
InChIInChI=1S/C15H28F3N3O.2ClH/c1-14(2,3)12(19)13(22)20-7-4-11-5-8-21(9-6-11)10-15(16,17)18;;/h11-12H,4-10,19H2,1-3H3,(H,20,22);2*1H/t12-;;/m1../s1
InChIKeyJHYZIXRLLDMYMR-CURYUGHLSA-N
MW396.33 g/mol
LogP2.98
Rot. Bonds5

About (2S)-2-amino-3,3-dimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]butanamide;dihydrochloride

(2S)-2-amino-3,3-dimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]butanamide;dihydrochloride (PubChem CID 119898422) has the molecular formula C15H30Cl2F3N3O and a molecular weight of 396.33 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]butanamide;dihydrochloride
PubChem CID119898422
Molecular FormulaC15H30Cl2F3N3O
Molecular Weight396.33 g/mol
Exact Mass395.17
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]butanamide;dihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCCC1CCN(CC(F)(F)F)CC1.Cl.Cl
InChIInChI=1S/C15H28F3N3O.2ClH/c1-14(2,3)12(19)13(22)20-7-4-11-5-8-21(9-6-11)10-15(16,17)18;;/h11-12H,4-10,19H2,1-3H3,(H,20,22);2*1H/t12-;;/m1../s1
InChIKeyJHYZIXRLLDMYMR-CURYUGHLSA-N
XLogP2.98
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-3,3-dimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]butanamide;dihydrochloride with MolForge

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Related Compounds

4-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboxamide
CID 71978851
1-(1-hydroxybutan-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea
CID 111751253
(2R)-2-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119854697
2-amino-2-phenyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]propanamide
CID 120597411
(2R)-2-amino-N-(3-cyclopropylpropyl)-3,3-dimethylbutanamide
CID 104876667
3-(2-aminophenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]propanamide;dihydrochloride
CID 120613450
2-methyl-1-(2-methylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968459
2-amino-3,3-dimethyl-N-(3,3,3-trifluoropropyl)butanamide
CID 76988357
(2R)-2-amino-N-(3-cyclopentylpropyl)-3,3-dimethylbutanamide
CID 114137096
2-amino-3-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide;dihydrochloride
CID 119865894
(2S,4S)-2-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-4-carboxamide
CID 120638355
(2S)-2-amino-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanoic acid
CID 177277776

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]butanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]butanamide;dihydrochloride (CID 119898422) is (2S)-2-amino-3,3-dimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]butanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]butanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]butanamide;dihydrochloride is CC(C)(C)[C@H](N)C(=O)NCCC1CCN(CC(F)(F)F)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]butanamide;dihydrochloride?
The InChIKey is JHYZIXRLLDMYMR-CURYUGHLSA-N. The full InChI is InChI=1S/C15H28F3N3O.2ClH/c1-14(2,3)12(19)13(22)20-7-4-11-5-8-21(9-6-11)10-15(16,17)18;;/h11-12H,4-10,19H2,1-3H3,(H,20,22);2*1H/t12-;;/m1../s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]butanamide;dihydrochloride?
(2S)-2-amino-3,3-dimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]butanamide;dihydrochloride has a molecular weight of 396.33 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]butanamide;dihydrochloride is sourced from PubChem (CID 119898422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).