tert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate

C33H39F3N4O8S — CID 67217043

IUPACtert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate
SMILESCOc1c(NC(=O)c2ccc(C)c(Oc3ccnc(CC4CCN(OC(=O)OC(C)(C)C)CC4)c3)c2)cc(C(F)(F)F)cc1NS(C)(=O)=O
InChIInChI=1S/C33H39F3N4O8S/c1-20-7-8-22(30(41)38-26-17-23(33(34,35)36)18-27(29(26)45-5)39-49(6,43)44)16-28(20)46-25-9-12-37-24(19-25)15-21-10-13-40(14-11-21)48-31(42)47-32(2,3)4/h7-9,12,16-19,21,39H,10-11,13-15H2,1-6H3,(H,38,41)
InChIKeySDBMMGQSYLOSPZ-UHFFFAOYSA-N
MW708.76 g/mol
LogP6.95
Rot. Bonds10

About tert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate

tert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate (PubChem CID 67217043) has the molecular formula C33H39F3N4O8S and a molecular weight of 708.76 g/mol. Its IUPAC name is tert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate
PubChem CID67217043
Molecular FormulaC33H39F3N4O8S
Molecular Weight708.76 g/mol
Exact Mass708.24
IUPAC Nametert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate
SMILESCOc1c(NC(=O)c2ccc(C)c(Oc3ccnc(CC4CCN(OC(=O)OC(C)(C)C)CC4)c3)c2)cc(C(F)(F)F)cc1NS(C)(=O)=O
InChIInChI=1S/C33H39F3N4O8S/c1-20-7-8-22(30(41)38-26-17-23(33(34,35)36)18-27(29(26)45-5)39-49(6,43)44)16-28(20)46-25-9-12-37-24(19-25)15-21-10-13-40(14-11-21)48-31(42)47-32(2,3)4/h7-9,12,16-19,21,39H,10-11,13-15H2,1-6H3,(H,38,41)
InChIKeySDBMMGQSYLOSPZ-UHFFFAOYSA-N
XLogP6.95
TPSA145.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.76
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate?
The IUPAC name of tert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate (CID 67217043) is tert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate?
The canonical SMILES for tert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate is COc1c(NC(=O)c2ccc(C)c(Oc3ccnc(CC4CCN(OC(=O)OC(C)(C)C)CC4)c3)c2)cc(C(F)(F)F)cc1NS(C)(=O)=O.
What is the InChIKey of tert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate?
The InChIKey is SDBMMGQSYLOSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N4O8S/c1-20-7-8-22(30(41)38-26-17-23(33(34,35)36)18-27(29(26)45-5)39-49(6,43)44)16-28(20)46-25-9-12-37-24(19-25)15-21-10-13-40(14-11-21)48-31(42)47-32(2,3)4/h7-9,12,16-19,21,39H,10-11,13-15H2,1-6H3,(H,38,41).
What are the key properties of tert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate?
tert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate has a molecular weight of 708.76 g/mol, XLogP of 6.95, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[[4-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate is sourced from PubChem (CID 67217043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).