tert-butyl 4-[[4-(2-acetylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate

C25H29F3N2O5S — CID 24954943

IUPACtert-butyl 4-[[4-(2-acetylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(=O)c1ccccc1-c1ccc(S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C25H29F3N2O5S/c1-16(31)19-7-5-6-8-20(19)17-9-10-22(21(15-17)25(26,27)28)36(33,34)29-18-11-13-30(14-12-18)23(32)35-24(2,3)4/h5-10,15,18,29H,11-14H2,1-4H3
InChIKeyWHYIAXLAADDDLV-UHFFFAOYSA-N
MW526.58 g/mol
LogP5.25
Rot. Bonds5

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

tert-butyl 4-[[4-(2-acetylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 24954943) has the molecular formula C25H29F3N2O5S and a molecular weight of 526.58 g/mol. Its IUPAC name is tert-butyl 4-[[4-(2-acetylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(2-acetylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
PubChem CID24954943
Molecular FormulaC25H29F3N2O5S
Molecular Weight526.58 g/mol
Exact Mass526.17
IUPAC Nametert-butyl 4-[[4-(2-acetylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(=O)c1ccccc1-c1ccc(S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C25H29F3N2O5S/c1-16(31)19-7-5-6-8-20(19)17-9-10-22(21(15-17)25(26,27)28)36(33,34)29-18-11-13-30(14-12-18)23(32)35-24(2,3)4/h5-10,15,18,29H,11-14H2,1-4H3
InChIKeyWHYIAXLAADDDLV-UHFFFAOYSA-N
XLogP5.25
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(2-acetylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(2-acetylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate (CID 24954943) is tert-butyl 4-[[4-(2-acetylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(2-acetylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(2-acetylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate is CC(=O)c1ccccc1-c1ccc(S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[[4-(2-acetylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is WHYIAXLAADDDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O5S/c1-16(31)19-7-5-6-8-20(19)17-9-10-22(21(15-17)25(26,27)28)36(33,34)29-18-11-13-30(14-12-18)23(32)35-24(2,3)4/h5-10,15,18,29H,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-(2-acetylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
tert-butyl 4-[[4-(2-acetylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 526.58 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(2-acetylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 24954943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).