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

C25H31F3N2O6S — CID 10302542

IUPACtert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]piperidine-1-carboxylate
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)C2CCCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C25H31F3N2O6S/c1-24(2,3)36-23(31)29-15-5-6-19(17-29)30(37(32,33)22-13-11-20(34-4)12-14-22)16-18-7-9-21(10-8-18)35-25(26,27)28/h7-14,19H,5-6,15-17H2,1-4H3
InChIKeyWGKMKSBTRWFZOZ-UHFFFAOYSA-N
MW544.59 g/mol
LogP5.18
Rot. Bonds7

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

tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]piperidine-1-carboxylate (PubChem CID 10302542) has the molecular formula C25H31F3N2O6S and a molecular weight of 544.59 g/mol. Its IUPAC name is tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]piperidine-1-carboxylate
PubChem CID10302542
Molecular FormulaC25H31F3N2O6S
Molecular Weight544.59 g/mol
Exact Mass544.19
IUPAC Nametert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]piperidine-1-carboxylate
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)C2CCCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C25H31F3N2O6S/c1-24(2,3)36-23(31)29-15-5-6-19(17-29)30(37(32,33)22-13-11-20(34-4)12-14-22)16-18-7-9-21(10-8-18)35-25(26,27)28/h7-14,19H,5-6,15-17H2,1-4H3
InChIKeyWGKMKSBTRWFZOZ-UHFFFAOYSA-N
XLogP5.18
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.59
LogP ≤ 55.18
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-(trifluoromethoxy)phenyl]methyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]piperidine-1-carboxylate (CID 10302542) is tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]piperidine-1-carboxylate is COc1ccc(S(=O)(=O)N(Cc2ccc(OC(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-(trifluoromethoxy)phenyl]methyl]amino]piperidine-1-carboxylate?
The InChIKey is WGKMKSBTRWFZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O6S/c1-24(2,3)36-23(31)29-15-5-6-19(17-29)30(37(32,33)22-13-11-20(34-4)12-14-22)16-18-7-9-21(10-8-18)35-25(26,27)28/h7-14,19H,5-6,15-17H2,1-4H3.
What are the key properties of tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]piperidine-1-carboxylate?
tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]piperidine-1-carboxylate has a molecular weight of 544.59 g/mol, XLogP of 5.18, 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-(trifluoromethoxy)phenyl]methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 10302542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).