N-[8-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C44H47F3N8O8S — CID 163937743

IUPACN-[8-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESC=C1CCC(N2C(=O)c3cccc(OCC(=O)NCCCCCCCCNC(=O)c4ccc(Nc5ncc(C(F)(F)F)c(NCc6cccc(S(C)(=O)=O)c6)n5)cc4)c3C2=O)C(=O)N1
InChIInChI=1S/C44H47F3N8O8S/c1-27-15-20-34(40(58)52-27)55-41(59)32-13-10-14-35(37(32)42(55)60)63-26-36(56)48-21-7-5-3-4-6-8-22-49-39(57)29-16-18-30(19-17-29)53-43-51-25-33(44(45,46)47)38(54-43)50-24-28-11-9-12-31(23-28)64(2,61)62/h9-14,16-19,23,25,34H,1,3-8,15,20-22,24,26H2,2H3,(H,48,56)(H,49,57)(H,52,58)(H2,50,51,53,54)
InChIKeyFXACLJXVIDCVKU-UHFFFAOYSA-N
MW904.97 g/mol
LogP5.91
Rot. Bonds20

About N-[8-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-[8-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 163937743) has the molecular formula C44H47F3N8O8S and a molecular weight of 904.97 g/mol. Its IUPAC name is N-[8-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[8-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID163937743
Molecular FormulaC44H47F3N8O8S
Molecular Weight904.97 g/mol
Exact Mass904.32
IUPAC NameN-[8-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESC=C1CCC(N2C(=O)c3cccc(OCC(=O)NCCCCCCCCNC(=O)c4ccc(Nc5ncc(C(F)(F)F)c(NCc6cccc(S(C)(=O)=O)c6)n5)cc4)c3C2=O)C(=O)N1
InChIInChI=1S/C44H47F3N8O8S/c1-27-15-20-34(40(58)52-27)55-41(59)32-13-10-14-35(37(32)42(55)60)63-26-36(56)48-21-7-5-3-4-6-8-22-49-39(57)29-16-18-30(19-17-29)53-43-51-25-33(44(45,46)47)38(54-43)50-24-28-11-9-12-31(23-28)64(2,61)62/h9-14,16-19,23,25,34H,1,3-8,15,20-22,24,26H2,2H3,(H,48,56)(H,49,57)(H,52,58)(H2,50,51,53,54)
InChIKeyFXACLJXVIDCVKU-UHFFFAOYSA-N
XLogP5.91
TPSA217.89 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.97
LogP ≤ 55.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[8-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[8-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[8-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 163937743) is N-[8-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[8-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[8-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is C=C1CCC(N2C(=O)c3cccc(OCC(=O)NCCCCCCCCNC(=O)c4ccc(Nc5ncc(C(F)(F)F)c(NCc6cccc(S(C)(=O)=O)c6)n5)cc4)c3C2=O)C(=O)N1.
What is the InChIKey of N-[8-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is FXACLJXVIDCVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47F3N8O8S/c1-27-15-20-34(40(58)52-27)55-41(59)32-13-10-14-35(37(32)42(55)60)63-26-36(56)48-21-7-5-3-4-6-8-22-49-39(57)29-16-18-30(19-17-29)53-43-51-25-33(44(45,46)47)38(54-43)50-24-28-11-9-12-31(23-28)64(2,61)62/h9-14,16-19,23,25,34H,1,3-8,15,20-22,24,26H2,2H3,(H,48,56)(H,49,57)(H,52,58)(H2,50,51,53,54).
What are the key properties of N-[8-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[8-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 904.97 g/mol, XLogP of 5.91, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 163937743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).