tert-butyl 3-[(4-methoxycarbonylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]piperidine-1-carboxylate

C26H31F3N2O5S — CID 67564812

IUPACtert-butyl 3-[(4-methoxycarbonylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(CN(C2CCCN(C(=O)OC(C)(C)C)C2)S(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H31F3N2O5S/c1-25(2,3)36-24(33)30-15-5-6-21(17-30)31(16-18-7-9-19(10-8-18)23(32)35-4)37(34)22-13-11-20(12-14-22)26(27,28)29/h7-14,21H,5-6,15-17H2,1-4H3
InChIKeySAJAEUVQELJHQS-UHFFFAOYSA-N
MW540.60 g/mol
LogP5.42
Rot. Bonds6

About tert-butyl 3-[(4-methoxycarbonylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]piperidine-1-carboxylate

tert-butyl 3-[(4-methoxycarbonylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]piperidine-1-carboxylate (PubChem CID 67564812) has the molecular formula C26H31F3N2O5S and a molecular weight of 540.60 g/mol. Its IUPAC name is tert-butyl 3-[(4-methoxycarbonylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-methoxycarbonylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]piperidine-1-carboxylate
PubChem CID67564812
Molecular FormulaC26H31F3N2O5S
Molecular Weight540.60 g/mol
Exact Mass540.19
IUPAC Nametert-butyl 3-[(4-methoxycarbonylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(CN(C2CCCN(C(=O)OC(C)(C)C)C2)S(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H31F3N2O5S/c1-25(2,3)36-24(33)30-15-5-6-21(17-30)31(16-18-7-9-19(10-8-18)23(32)35-4)37(34)22-13-11-20(12-14-22)26(27,28)29/h7-14,21H,5-6,15-17H2,1-4H3
InChIKeySAJAEUVQELJHQS-UHFFFAOYSA-N
XLogP5.42
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[(4-methoxycarbonylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[benzenesulfonyl-[(4-methoxycarbonylphenyl)methyl]amino]piperidine-1-carboxylate
CID 10184810
methyl 4-[[[1-(2-methoxyacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 10301939
methyl 4-[[[1-(2-methylsulfanylacetyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 10143749
benzene;tert-butyl 4-[(4-methoxycarbonylphenyl)methyl-nitrosoamino]piperidine-1-carboxylate
CID 142212479
tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(2,2,2-trifluoroacetyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 58589400
methyl 4-[[(1-methylsulfonylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 58718491
tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 97166871
tert-butyl (3R,4R)-3-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 166100800
tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 24902462
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707
tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane
CID 166100670
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-methoxycarbonylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-methoxycarbonylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]piperidine-1-carboxylate (CID 67564812) is tert-butyl 3-[(4-methoxycarbonylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-methoxycarbonylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-methoxycarbonylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]piperidine-1-carboxylate is COC(=O)c1ccc(CN(C2CCCN(C(=O)OC(C)(C)C)C2)S(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of tert-butyl 3-[(4-methoxycarbonylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]piperidine-1-carboxylate?
The InChIKey is SAJAEUVQELJHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O5S/c1-25(2,3)36-24(33)30-15-5-6-21(17-30)31(16-18-7-9-19(10-8-18)23(32)35-4)37(34)22-13-11-20(12-14-22)26(27,28)29/h7-14,21H,5-6,15-17H2,1-4H3.
What are the key properties of tert-butyl 3-[(4-methoxycarbonylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]piperidine-1-carboxylate?
tert-butyl 3-[(4-methoxycarbonylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]piperidine-1-carboxylate has a molecular weight of 540.60 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-methoxycarbonylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]piperidine-1-carboxylate is sourced from PubChem (CID 67564812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).