tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(2,2,2-trifluoroacetyl)phenyl]methyl]amino]piperidine-1-carboxylate

C26H31F3N2O6S — CID 58589400

IUPACtert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(2,2,2-trifluoroacetyl)phenyl]methyl]amino]piperidine-1-carboxylate
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)C(F)(F)F)cc2)C2CCCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C26H31F3N2O6S/c1-25(2,3)37-24(33)30-15-5-6-20(17-30)31(38(34,35)22-13-11-21(36-4)12-14-22)16-18-7-9-19(10-8-18)23(32)26(27,28)29/h7-14,20H,5-6,15-17H2,1-4H3
InChIKeyRPDPDOYMZILPKY-UHFFFAOYSA-N
MW556.60 g/mol
LogP5.03
Rot. Bonds7

About tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(2,2,2-trifluoroacetyl)phenyl]methyl]amino]piperidine-1-carboxylate

tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(2,2,2-trifluoroacetyl)phenyl]methyl]amino]piperidine-1-carboxylate (PubChem CID 58589400) has the molecular formula C26H31F3N2O6S and a molecular weight of 556.60 g/mol. Its IUPAC name is tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(2,2,2-trifluoroacetyl)phenyl]methyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(2,2,2-trifluoroacetyl)phenyl]methyl]amino]piperidine-1-carboxylate
PubChem CID58589400
Molecular FormulaC26H31F3N2O6S
Molecular Weight556.60 g/mol
Exact Mass556.19
IUPAC Nametert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(2,2,2-trifluoroacetyl)phenyl]methyl]amino]piperidine-1-carboxylate
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)C(F)(F)F)cc2)C2CCCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C26H31F3N2O6S/c1-25(2,3)37-24(33)30-15-5-6-20(17-30)31(38(34,35)22-13-11-21(36-4)12-14-22)16-18-7-9-19(10-8-18)23(32)26(27,28)29/h7-14,20H,5-6,15-17H2,1-4H3
InChIKeyRPDPDOYMZILPKY-UHFFFAOYSA-N
XLogP5.03
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(2,2,2-trifluoroacetyl)phenyl]methyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(2,2,2-trifluoroacetyl)phenyl]methyl]amino]piperidine-1-carboxylate (CID 58589400) is tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(2,2,2-trifluoroacetyl)phenyl]methyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(2,2,2-trifluoroacetyl)phenyl]methyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(2,2,2-trifluoroacetyl)phenyl]methyl]amino]piperidine-1-carboxylate is COc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)C(F)(F)F)cc2)C2CCCN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(2,2,2-trifluoroacetyl)phenyl]methyl]amino]piperidine-1-carboxylate?
The InChIKey is RPDPDOYMZILPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O6S/c1-25(2,3)37-24(33)30-15-5-6-20(17-30)31(38(34,35)22-13-11-21(36-4)12-14-22)16-18-7-9-19(10-8-18)23(32)26(27,28)29/h7-14,20H,5-6,15-17H2,1-4H3.
What are the key properties of tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(2,2,2-trifluoroacetyl)phenyl]methyl]amino]piperidine-1-carboxylate?
tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(2,2,2-trifluoroacetyl)phenyl]methyl]amino]piperidine-1-carboxylate has a molecular weight of 556.60 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(2,2,2-trifluoroacetyl)phenyl]methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 58589400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).