1-[(2S,5R)-2-tert-butyl-5-(phenylmethoxyamino)piperidin-1-yl]-2,2,2-trifluoroethanone

C18H25F3N2O2 — CID 154001119

IUPAC1-[(2S,5R)-2-tert-butyl-5-(phenylmethoxyamino)piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)[C@@H]1CC[C@@H](NOCc2ccccc2)CN1C(=O)C(F)(F)F
InChIInChI=1S/C18H25F3N2O2/c1-17(2,3)15-10-9-14(11-23(15)16(24)18(19,20)21)22-25-12-13-7-5-4-6-8-13/h4-8,14-15,22H,9-12H2,1-3H3/t14-,15+/m1/s1
InChIKeyGWLGFQHHSGVSAU-CABCVRRESA-N
MW358.40 g/mol
LogP3.68
Rot. Bonds4

About 1-[(2S,5R)-2-tert-butyl-5-(phenylmethoxyamino)piperidin-1-yl]-2,2,2-trifluoroethanone

1-[(2S,5R)-2-tert-butyl-5-(phenylmethoxyamino)piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 154001119) has the molecular formula C18H25F3N2O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-[(2S,5R)-2-tert-butyl-5-(phenylmethoxyamino)piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(2S,5R)-2-tert-butyl-5-(phenylmethoxyamino)piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID154001119
Molecular FormulaC18H25F3N2O2
Molecular Weight358.40 g/mol
Exact Mass358.19
IUPAC Name1-[(2S,5R)-2-tert-butyl-5-(phenylmethoxyamino)piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)[C@@H]1CC[C@@H](NOCc2ccccc2)CN1C(=O)C(F)(F)F
InChIInChI=1S/C18H25F3N2O2/c1-17(2,3)15-10-9-14(11-23(15)16(24)18(19,20)21)22-25-12-13-7-5-4-6-8-13/h4-8,14-15,22H,9-12H2,1-3H3/t14-,15+/m1/s1
InChIKeyGWLGFQHHSGVSAU-CABCVRRESA-N
XLogP3.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-2-carboxamide
CID 71845359
Benzyl 4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidine-1-carboxylate
CID 22137537
N-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]-N-[(2-fluorophenyl)methoxy]acetamide
CID 23324773
4-[N-(4-fluorophenyl)methoxyacetamido]piperidine
CID 23324804
N-[(2-fluorophenyl)methoxy]-N-(3-methylpiperidin-4-yl)acetamide
CID 23324865
(2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride
CID 24812497
(2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one
CID 24812498
Benzyl 3-amino-4,4-difluoropiperidine-1-carboxylate
CID 53302224
3-(2-Methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one
CID 57992642
2-(2,2,2-Trifluoroethylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]ethanone
CID 57992782
benzyl N-[(2S)-3,3-dimethyl-1-[methyl(3,3,3-trifluoropropanoyl)amino]butan-2-yl]carbamate
CID 70331789
4-Methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride
CID 74322937

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-2-tert-butyl-5-(phenylmethoxyamino)piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(2S,5R)-2-tert-butyl-5-(phenylmethoxyamino)piperidin-1-yl]-2,2,2-trifluoroethanone (CID 154001119) is 1-[(2S,5R)-2-tert-butyl-5-(phenylmethoxyamino)piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(2S,5R)-2-tert-butyl-5-(phenylmethoxyamino)piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(2S,5R)-2-tert-butyl-5-(phenylmethoxyamino)piperidin-1-yl]-2,2,2-trifluoroethanone is CC(C)(C)[C@@H]1CC[C@@H](NOCc2ccccc2)CN1C(=O)C(F)(F)F.
What is the InChIKey of 1-[(2S,5R)-2-tert-butyl-5-(phenylmethoxyamino)piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is GWLGFQHHSGVSAU-CABCVRRESA-N. The full InChI is InChI=1S/C18H25F3N2O2/c1-17(2,3)15-10-9-14(11-23(15)16(24)18(19,20)21)22-25-12-13-7-5-4-6-8-13/h4-8,14-15,22H,9-12H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of 1-[(2S,5R)-2-tert-butyl-5-(phenylmethoxyamino)piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[(2S,5R)-2-tert-butyl-5-(phenylmethoxyamino)piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 358.40 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-2-tert-butyl-5-(phenylmethoxyamino)piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 154001119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).