tert-butyl 3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]piperidine-1-carboxylate

C21H25F3N2O3 — CID 42935459

IUPACtert-butyl 3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H25F3N2O3/c1-20(2,3)29-19(28)26-12-6-9-16(14-26)18(27)25-11-5-8-15-7-4-10-17(13-15)21(22,23)24/h4,7,10,13,16H,6,9,11-12,14H2,1-3H3,(H,25,27)
InChIKeyPXMBESLHOBYWSD-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.82
Rot. Bonds2

About tert-butyl 3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]piperidine-1-carboxylate

tert-butyl 3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]piperidine-1-carboxylate (PubChem CID 42935459) has the molecular formula C21H25F3N2O3 and a molecular weight of 410.44 g/mol. Its IUPAC name is tert-butyl 3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]piperidine-1-carboxylate
PubChem CID42935459
Molecular FormulaC21H25F3N2O3
Molecular Weight410.44 g/mol
Exact Mass410.18
IUPAC Nametert-butyl 3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H25F3N2O3/c1-20(2,3)29-19(28)26-12-6-9-16(14-26)18(27)25-11-5-8-15-7-4-10-17(13-15)21(22,23)24/h4,7,10,13,16H,6,9,11-12,14H2,1-3H3,(H,25,27)
InChIKeyPXMBESLHOBYWSD-UHFFFAOYSA-N
XLogP3.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 51064077
3-(hydroxymethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboxamide
CID 111443616
tert-butyl (3S)-3-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate
CID 177213724
tert-butyl 4-[3-[(3R)-3-[[(2R)-2-methoxycarbonyl-4-[3-(trifluoromethyl)phenyl]butyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70111145
4-N-phenyl-1-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1,4-dicarboxamide
CID 112818112
tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 71630780
1-(4-fluorophenyl)-5-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide
CID 90550599
tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 94044438
tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 58563967
tert-butyl 4-[N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111800383
tert-butyl 3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 18116301
tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51253317

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]piperidine-1-carboxylate (CID 42935459) is tert-butyl 3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl 3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is PXMBESLHOBYWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O3/c1-20(2,3)29-19(28)26-12-6-9-16(14-26)18(27)25-11-5-8-15-7-4-10-17(13-15)21(22,23)24/h4,7,10,13,16H,6,9,11-12,14H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl 3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 410.44 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 42935459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).