[(2S,3S)-3-amino-2-methylpiperidin-1-yl]-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone

C17H21F3N2O — CID 164633761

IUPAC[(2S,3S)-3-amino-2-methylpiperidin-1-yl]-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESC[C@H]1[C@@H](N)CCCN1C(=O)[C@H]1C[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H21F3N2O/c1-10-15(21)7-4-8-22(10)16(23)13-9-12(13)11-5-2-3-6-14(11)17(18,19)20/h2-3,5-6,10,12-13,15H,4,7-9,21H2,1H3/t10-,12+,13-,15-/m0/s1
InChIKeyVDSOPATZLHFIAS-QJZXMWHDSA-N
MW326.36 g/mol
LogP3.15
Rot. Bonds2

About [(2S,3S)-3-amino-2-methylpiperidin-1-yl]-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone

[(2S,3S)-3-amino-2-methylpiperidin-1-yl]-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone (PubChem CID 164633761) has the molecular formula C17H21F3N2O and a molecular weight of 326.36 g/mol. Its IUPAC name is [(2S,3S)-3-amino-2-methylpiperidin-1-yl]-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone.

Molecular Properties

Compound Name[(2S,3S)-3-amino-2-methylpiperidin-1-yl]-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone
PubChem CID164633761
Molecular FormulaC17H21F3N2O
Molecular Weight326.36 g/mol
Exact Mass326.16
IUPAC Name[(2S,3S)-3-amino-2-methylpiperidin-1-yl]-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESC[C@H]1[C@@H](N)CCCN1C(=O)[C@H]1C[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H21F3N2O/c1-10-15(21)7-4-8-22(10)16(23)13-9-12(13)11-5-2-3-6-14(11)17(18,19)20/h2-3,5-6,10,12-13,15H,4,7-9,21H2,1H3/t10-,12+,13-,15-/m0/s1
InChIKeyVDSOPATZLHFIAS-QJZXMWHDSA-N
XLogP3.15
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(2S,3S)-3-amino-2-methylpiperidin-1-yl]-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone with MolForge

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Related Compounds

2-Amino-3-phenyl-1-(piperidin-1-yl)propan-1-one hydrochloride
CID 24761491
(2S,3S)-2-amino-3-(4''-fluorobiphenyl-4-yl)-1-((S)-3-fluoropyrrolidin-1-yl)butan-1-one
CID 9884543
N-(1-oxo-1-piperidin-1-ylpropan-2-yl)-2,2-diphenylacetamide
CID 5082502
(4R,5R)-5-amino-1-(2-phenylethyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16203033
(4R,5R)-5-amino-1-benzyl-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16204463
(4R,5R)-5-amino-1-(3-phenylpropyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16204464
(4R,5R)-5-amino-1-[(2S)-2-phenylpropyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16204465
Phenylalanine derived inhibitor, 4
CID 23647692
(2S,3S)-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895801
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895805
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-phenylphenyl)butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895808
(2S,3S)-3-[4-(2-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895817

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-amino-2-methylpiperidin-1-yl]-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The IUPAC name of [(2S,3S)-3-amino-2-methylpiperidin-1-yl]-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone (CID 164633761) is [(2S,3S)-3-amino-2-methylpiperidin-1-yl]-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone.
What is the SMILES notation for [(2S,3S)-3-amino-2-methylpiperidin-1-yl]-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The canonical SMILES for [(2S,3S)-3-amino-2-methylpiperidin-1-yl]-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone is C[C@H]1[C@@H](N)CCCN1C(=O)[C@H]1C[C@@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of [(2S,3S)-3-amino-2-methylpiperidin-1-yl]-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The InChIKey is VDSOPATZLHFIAS-QJZXMWHDSA-N. The full InChI is InChI=1S/C17H21F3N2O/c1-10-15(21)7-4-8-22(10)16(23)13-9-12(13)11-5-2-3-6-14(11)17(18,19)20/h2-3,5-6,10,12-13,15H,4,7-9,21H2,1H3/t10-,12+,13-,15-/m0/s1.
What are the key properties of [(2S,3S)-3-amino-2-methylpiperidin-1-yl]-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone?
[(2S,3S)-3-amino-2-methylpiperidin-1-yl]-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone has a molecular weight of 326.36 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-amino-2-methylpiperidin-1-yl]-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 164633761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).