tert-butyl 4-[3-(4-bromophenyl)prop-2-ynoyl-(trifluoromethyl)amino]piperidine-1-carboxylate

C20H22BrF3N2O3 — CID 166441916

IUPACtert-butyl 4-[3-(4-bromophenyl)prop-2-ynoyl-(trifluoromethyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(C(=O)C#Cc2ccc(Br)cc2)C(F)(F)F)CC1
InChIInChI=1S/C20H22BrF3N2O3/c1-19(2,3)29-18(28)25-12-10-16(11-13-25)26(20(22,23)24)17(27)9-6-14-4-7-15(21)8-5-14/h4-5,7-8,16H,10-13H2,1-3H3
InChIKeyYHNTUKZSYKEWAI-UHFFFAOYSA-N
MW475.31 g/mol
LogP4.55
Rot. Bonds1

About tert-butyl 4-[3-(4-bromophenyl)prop-2-ynoyl-(trifluoromethyl)amino]piperidine-1-carboxylate

tert-butyl 4-[3-(4-bromophenyl)prop-2-ynoyl-(trifluoromethyl)amino]piperidine-1-carboxylate (PubChem CID 166441916) has the molecular formula C20H22BrF3N2O3 and a molecular weight of 475.31 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-bromophenyl)prop-2-ynoyl-(trifluoromethyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-bromophenyl)prop-2-ynoyl-(trifluoromethyl)amino]piperidine-1-carboxylate
PubChem CID166441916
Molecular FormulaC20H22BrF3N2O3
Molecular Weight475.31 g/mol
Exact Mass474.08
IUPAC Nametert-butyl 4-[3-(4-bromophenyl)prop-2-ynoyl-(trifluoromethyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(C(=O)C#Cc2ccc(Br)cc2)C(F)(F)F)CC1
InChIInChI=1S/C20H22BrF3N2O3/c1-19(2,3)29-18(28)25-12-10-16(11-13-25)26(20(22,23)24)17(27)9-6-14-4-7-15(21)8-5-14/h4-5,7-8,16H,10-13H2,1-3H3
InChIKeyYHNTUKZSYKEWAI-UHFFFAOYSA-N
XLogP4.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.31
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-bromophenyl)prop-2-ynoyl-(trifluoromethyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-bromophenyl)prop-2-ynoyl-(trifluoromethyl)amino]piperidine-1-carboxylate (CID 166441916) is tert-butyl 4-[3-(4-bromophenyl)prop-2-ynoyl-(trifluoromethyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-bromophenyl)prop-2-ynoyl-(trifluoromethyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-bromophenyl)prop-2-ynoyl-(trifluoromethyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(C(=O)C#Cc2ccc(Br)cc2)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[3-(4-bromophenyl)prop-2-ynoyl-(trifluoromethyl)amino]piperidine-1-carboxylate?
The InChIKey is YHNTUKZSYKEWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrF3N2O3/c1-19(2,3)29-18(28)25-12-10-16(11-13-25)26(20(22,23)24)17(27)9-6-14-4-7-15(21)8-5-14/h4-5,7-8,16H,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(4-bromophenyl)prop-2-ynoyl-(trifluoromethyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[3-(4-bromophenyl)prop-2-ynoyl-(trifluoromethyl)amino]piperidine-1-carboxylate has a molecular weight of 475.31 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-bromophenyl)prop-2-ynoyl-(trifluoromethyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 166441916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).