tert-butyl 3-[[2-amino-4-(trifluoromethyl)benzoyl]-(2-methylpropyl)amino]piperidine-1-carboxylate

C22H32F3N3O3 — CID 59625513

IUPACtert-butyl 3-[[2-amino-4-(trifluoromethyl)benzoyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
SMILESCC(C)CN(C(=O)c1ccc(C(F)(F)F)cc1N)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H32F3N3O3/c1-14(2)12-28(16-7-6-10-27(13-16)20(30)31-21(3,4)5)19(29)17-9-8-15(11-18(17)26)22(23,24)25/h8-9,11,14,16H,6-7,10,12-13,26H2,1-5H3
InChIKeyOUHUWMSPWAQFOE-UHFFFAOYSA-N
MW443.51 g/mol
LogP4.79
Rot. Bonds4

About tert-butyl 3-[[2-amino-4-(trifluoromethyl)benzoyl]-(2-methylpropyl)amino]piperidine-1-carboxylate

tert-butyl 3-[[2-amino-4-(trifluoromethyl)benzoyl]-(2-methylpropyl)amino]piperidine-1-carboxylate (PubChem CID 59625513) has the molecular formula C22H32F3N3O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is tert-butyl 3-[[2-amino-4-(trifluoromethyl)benzoyl]-(2-methylpropyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-amino-4-(trifluoromethyl)benzoyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
PubChem CID59625513
Molecular FormulaC22H32F3N3O3
Molecular Weight443.51 g/mol
Exact Mass443.24
IUPAC Nametert-butyl 3-[[2-amino-4-(trifluoromethyl)benzoyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
SMILESCC(C)CN(C(=O)c1ccc(C(F)(F)F)cc1N)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H32F3N3O3/c1-14(2)12-28(16-7-6-10-27(13-16)20(30)31-21(3,4)5)19(29)17-9-8-15(11-18(17)26)22(23,24)25/h8-9,11,14,16H,6-7,10,12-13,26H2,1-5H3
InChIKeyOUHUWMSPWAQFOE-UHFFFAOYSA-N
XLogP4.79
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[2-(furan-2-ylmethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
CID 59625476
tert-butyl (3R)-3-[methyl(2-methylpropyl)amino]pyrrolidine-1-carboxylate
CID 68999630
tert-butyl (3S)-3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 126674607
tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 51064077
2-amino-N-cyclopropyl-4-fluoro-N-(2-methylpropyl)benzamide
CID 63110252
tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 59293613
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682
tert-butyl (3R)-3-[[(2S)-2-aminopropanoyl]-methylamino]piperidine-1-carboxylate
CID 66564098
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 169498216
tert-butyl (3R,4R)-3-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 166100800
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-methylpropyl)acetamide
CID 43247404
tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate
CID 71646723

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-amino-4-(trifluoromethyl)benzoyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-amino-4-(trifluoromethyl)benzoyl]-(2-methylpropyl)amino]piperidine-1-carboxylate (CID 59625513) is tert-butyl 3-[[2-amino-4-(trifluoromethyl)benzoyl]-(2-methylpropyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-amino-4-(trifluoromethyl)benzoyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-amino-4-(trifluoromethyl)benzoyl]-(2-methylpropyl)amino]piperidine-1-carboxylate is CC(C)CN(C(=O)c1ccc(C(F)(F)F)cc1N)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[2-amino-4-(trifluoromethyl)benzoyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?
The InChIKey is OUHUWMSPWAQFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3N3O3/c1-14(2)12-28(16-7-6-10-27(13-16)20(30)31-21(3,4)5)19(29)17-9-8-15(11-18(17)26)22(23,24)25/h8-9,11,14,16H,6-7,10,12-13,26H2,1-5H3.
What are the key properties of tert-butyl 3-[[2-amino-4-(trifluoromethyl)benzoyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?
tert-butyl 3-[[2-amino-4-(trifluoromethyl)benzoyl]-(2-methylpropyl)amino]piperidine-1-carboxylate has a molecular weight of 443.51 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-amino-4-(trifluoromethyl)benzoyl]-(2-methylpropyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 59625513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).