tert-butyl 4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate

C20H29F3N2O4S — CID 23641353

IUPACtert-butyl 4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)N(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H29F3N2O4S/c1-14(2)25(16-9-11-24(12-10-16)18(26)29-19(3,4)5)30(27,28)17-8-6-7-15(13-17)20(21,22)23/h6-8,13-14,16H,9-12H2,1-5H3
InChIKeyCKPOIQRNOAQKRY-UHFFFAOYSA-N
MW450.52 g/mol
LogP4.50
Rot. Bonds4

About tert-butyl 4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate

tert-butyl 4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 23641353) has the molecular formula C20H29F3N2O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is tert-butyl 4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
PubChem CID23641353
Molecular FormulaC20H29F3N2O4S
Molecular Weight450.52 g/mol
Exact Mass450.18
IUPAC Nametert-butyl 4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)N(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H29F3N2O4S/c1-14(2)25(16-9-11-24(12-10-16)18(26)29-19(3,4)5)30(27,28)17-8-6-7-15(13-17)20(21,22)23/h6-8,13-14,16H,9-12H2,1-5H3
InChIKeyCKPOIQRNOAQKRY-UHFFFAOYSA-N
XLogP4.50
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate (CID 23641353) is tert-butyl 4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate is CC(C)N(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is CKPOIQRNOAQKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N2O4S/c1-14(2)25(16-9-11-24(12-10-16)18(26)29-19(3,4)5)30(27,28)17-8-6-7-15(13-17)20(21,22)23/h6-8,13-14,16H,9-12H2,1-5H3.
What are the key properties of tert-butyl 4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
tert-butyl 4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 450.52 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 23641353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).