methyl 5-[3-[[1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate

C32H33BrF6N2O7S2 — CID 87594756

IUPACmethyl 5-[3-[[1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)c2)c(Br)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C32H33BrF6N2O7S2/c1-30(2,3)48-24(42)16-47-26-25(33)27(49-28(26)29(43)46-4)19-6-5-7-23(14-19)40-22-8-10-41(11-9-22)50(44,45)17-18-12-20(31(34,35)36)15-21(13-18)32(37,38)39/h5-7,12-15,22,40H,8-11,16-17H2,1-4H3
InChIKeyJSNAFOFMPXOTBV-UHFFFAOYSA-N
MW815.65 g/mol
LogP8.13
Rot. Bonds10

About methyl 5-[3-[[1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate

methyl 5-[3-[[1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate (PubChem CID 87594756) has the molecular formula C32H33BrF6N2O7S2 and a molecular weight of 815.65 g/mol. Its IUPAC name is methyl 5-[3-[[1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[[1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
PubChem CID87594756
Molecular FormulaC32H33BrF6N2O7S2
Molecular Weight815.65 g/mol
Exact Mass814.08
IUPAC Namemethyl 5-[3-[[1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)c2)c(Br)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C32H33BrF6N2O7S2/c1-30(2,3)48-24(42)16-47-26-25(33)27(49-28(26)29(43)46-4)19-6-5-7-23(14-19)40-22-8-10-41(11-9-22)50(44,45)17-18-12-20(31(34,35)36)15-21(13-18)32(37,38)39/h5-7,12-15,22,40H,8-11,16-17H2,1-4H3
InChIKeyJSNAFOFMPXOTBV-UHFFFAOYSA-N
XLogP8.13
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.65
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-[3-[[1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[[1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[[1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate (CID 87594756) is methyl 5-[3-[[1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[[1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[[1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate is COC(=O)c1sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)c2)c(Br)c1OCC(=O)OC(C)(C)C.
What is the InChIKey of methyl 5-[3-[[1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The InChIKey is JSNAFOFMPXOTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33BrF6N2O7S2/c1-30(2,3)48-24(42)16-47-26-25(33)27(49-28(26)29(43)46-4)19-6-5-7-23(14-19)40-22-8-10-41(11-9-22)50(44,45)17-18-12-20(31(34,35)36)15-21(13-18)32(37,38)39/h5-7,12-15,22,40H,8-11,16-17H2,1-4H3.
What are the key properties of methyl 5-[3-[[1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
methyl 5-[3-[[1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate has a molecular weight of 815.65 g/mol, XLogP of 8.13, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[[1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 87594756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).