4-(tert-butylsulfonylamino)-N-[3-ethoxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C19H28F3N3O4S — CID 20629837

IUPAC4-(tert-butylsulfonylamino)-N-[3-ethoxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCCOc1cc(NC(=O)N2CCC(NS(=O)(=O)C(C)(C)C)CC2)ccc1C(F)(F)F
InChIInChI=1S/C19H28F3N3O4S/c1-5-29-16-12-14(6-7-15(16)19(20,21)22)23-17(26)25-10-8-13(9-11-25)24-30(27,28)18(2,3)4/h6-7,12-13,24H,5,8-11H2,1-4H3,(H,23,26)
InChIKeyGDBGHCQVMGSXSE-UHFFFAOYSA-N
MW451.51 g/mol
LogP3.82
Rot. Bonds5

About 4-(tert-butylsulfonylamino)-N-[3-ethoxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

4-(tert-butylsulfonylamino)-N-[3-ethoxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 20629837) has the molecular formula C19H28F3N3O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is 4-(tert-butylsulfonylamino)-N-[3-ethoxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(tert-butylsulfonylamino)-N-[3-ethoxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID20629837
Molecular FormulaC19H28F3N3O4S
Molecular Weight451.51 g/mol
Exact Mass451.18
IUPAC Name4-(tert-butylsulfonylamino)-N-[3-ethoxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCCOc1cc(NC(=O)N2CCC(NS(=O)(=O)C(C)(C)C)CC2)ccc1C(F)(F)F
InChIInChI=1S/C19H28F3N3O4S/c1-5-29-16-12-14(6-7-15(16)19(20,21)22)23-17(26)25-10-8-13(9-11-25)24-30(27,28)18(2,3)4/h6-7,12-13,24H,5,8-11H2,1-4H3,(H,23,26)
InChIKeyGDBGHCQVMGSXSE-UHFFFAOYSA-N
XLogP3.82
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfonylamino)-N-[3-ethoxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-(tert-butylsulfonylamino)-N-[3-ethoxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 20629837) is 4-(tert-butylsulfonylamino)-N-[3-ethoxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(tert-butylsulfonylamino)-N-[3-ethoxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(tert-butylsulfonylamino)-N-[3-ethoxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is CCOc1cc(NC(=O)N2CCC(NS(=O)(=O)C(C)(C)C)CC2)ccc1C(F)(F)F.
What is the InChIKey of 4-(tert-butylsulfonylamino)-N-[3-ethoxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is GDBGHCQVMGSXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N3O4S/c1-5-29-16-12-14(6-7-15(16)19(20,21)22)23-17(26)25-10-8-13(9-11-25)24-30(27,28)18(2,3)4/h6-7,12-13,24H,5,8-11H2,1-4H3,(H,23,26).
What are the key properties of 4-(tert-butylsulfonylamino)-N-[3-ethoxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
4-(tert-butylsulfonylamino)-N-[3-ethoxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 451.51 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfonylamino)-N-[3-ethoxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 20629837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).