tert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate

C18H23F3N2O3 — CID 134278871

IUPACtert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)C(F)(F)F)C(c2ccccc2)C1
InChIInChI=1S/C18H23F3N2O3/c1-17(2,3)26-16(25)23-10-9-14(22-15(24)18(19,20)21)13(11-23)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,22,24)
InChIKeyFKOSYSQHGOFKPQ-UHFFFAOYSA-N
MW372.39 g/mol
LogP3.46
Rot. Bonds2

About tert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate

tert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate (PubChem CID 134278871) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is tert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
PubChem CID134278871
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Nametert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)C(F)(F)F)C(c2ccccc2)C1
InChIInChI=1S/C18H23F3N2O3/c1-17(2,3)26-16(25)23-10-9-14(22-15(24)18(19,20)21)13(11-23)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,22,24)
InChIKeyFKOSYSQHGOFKPQ-UHFFFAOYSA-N
XLogP3.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl (3R,4R)-3-phenyl-4-(thiophene-2-carbonylamino)piperidine-1-carboxylate
CID 90717717
tert-butyl (3R,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate
CID 146401909
tert-butyl (3S,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate;2,2-dimethyl-N-[(3R,4R)-1-methyl-3-phenylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 160522001
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 87317641
tert-butyl N-[(3R,4R)-4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate
CID 142693881
tert-butyl 4-(buta-2,3-dienoylamino)-5-phenylazepane-1-carboxylate
CID 176523875
tert-butyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate
CID 89176280
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate
CID 91120218
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87317763
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 4-[[[(2R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 138722566

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate (CID 134278871) is tert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)C(F)(F)F)C(c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The InChIKey is FKOSYSQHGOFKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-17(2,3)26-16(25)23-10-9-14(22-15(24)18(19,20)21)13(11-23)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
tert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate has a molecular weight of 372.39 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 134278871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).