3-[5-[(2S)-2-[2-[4-[2-[4-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid

C62H36F12N4O10 — CID 58498456

IUPAC3-[5-[(2S)-2-[2-[4-[2-[4-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(N2C(=O)c3ccc([C@](C)(c4ccc5c(c4)C(=O)N(c4ccc(C(c6ccc(N7C(=O)c8ccc([C@](C)(c9ccc%10c(c9)C(=O)N(C)C%10=O)C(F)(F)F)cc8C7=O)cc6)(C(F)(F)F)C(F)(F)F)cc4)C5=O)C(F)(F)F)cc3C2=O)c1
InChIInChI=1S/C62H36F12N4O10/c1-28-21-29(55(87)88)23-38(22-28)78-51(83)42-20-12-35(27-46(42)54(78)86)57(3,60(66,67)68)34-11-19-41-45(26-34)53(85)77(50(41)82)37-15-7-31(8-16-37)58(61(69,70)71,62(72,73)74)30-5-13-36(14-6-30)76-49(81)40-18-10-33(25-44(40)52(76)84)56(2,59(63,64)65)32-9-17-39-43(24-32)48(80)75(4)47(39)79/h5-27H,1-4H3,(H,87,88)/t56-,57-/m0/s1
InChIKeyJZSAYMXRPJUQFW-KXLPFTAXSA-N
MW1224.96 g/mol
LogP12.47
Rot. Bonds10

About 3-[5-[(2S)-2-[2-[4-[2-[4-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid

3-[5-[(2S)-2-[2-[4-[2-[4-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid (PubChem CID 58498456) has the molecular formula C62H36F12N4O10 and a molecular weight of 1224.96 g/mol. Its IUPAC name is 3-[5-[(2S)-2-[2-[4-[2-[4-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[5-[(2S)-2-[2-[4-[2-[4-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid
PubChem CID58498456
Molecular FormulaC62H36F12N4O10
Molecular Weight1224.96 g/mol
Exact Mass1224.22
IUPAC Name3-[5-[(2S)-2-[2-[4-[2-[4-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(N2C(=O)c3ccc([C@](C)(c4ccc5c(c4)C(=O)N(c4ccc(C(c6ccc(N7C(=O)c8ccc([C@](C)(c9ccc%10c(c9)C(=O)N(C)C%10=O)C(F)(F)F)cc8C7=O)cc6)(C(F)(F)F)C(F)(F)F)cc4)C5=O)C(F)(F)F)cc3C2=O)c1
InChIInChI=1S/C62H36F12N4O10/c1-28-21-29(55(87)88)23-38(22-28)78-51(83)42-20-12-35(27-46(42)54(78)86)57(3,60(66,67)68)34-11-19-41-45(26-34)53(85)77(50(41)82)37-15-7-31(8-16-37)58(61(69,70)71,62(72,73)74)30-5-13-36(14-6-30)76-49(81)40-18-10-33(25-44(40)52(76)84)56(2,59(63,64)65)32-9-17-39-43(24-32)48(80)75(4)47(39)79/h5-27H,1-4H3,(H,87,88)/t56-,57-/m0/s1
InChIKeyJZSAYMXRPJUQFW-KXLPFTAXSA-N
XLogP12.47
TPSA186.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001224.96
LogP ≤ 512.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[5-[(2S)-2-[2-[4-[2-[4-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2S)-2-[2-[4-[2-[4-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid?
The IUPAC name of 3-[5-[(2S)-2-[2-[4-[2-[4-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid (CID 58498456) is 3-[5-[(2S)-2-[2-[4-[2-[4-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid.
What is the SMILES notation for 3-[5-[(2S)-2-[2-[4-[2-[4-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid?
The canonical SMILES for 3-[5-[(2S)-2-[2-[4-[2-[4-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(N2C(=O)c3ccc([C@](C)(c4ccc5c(c4)C(=O)N(c4ccc(C(c6ccc(N7C(=O)c8ccc([C@](C)(c9ccc%10c(c9)C(=O)N(C)C%10=O)C(F)(F)F)cc8C7=O)cc6)(C(F)(F)F)C(F)(F)F)cc4)C5=O)C(F)(F)F)cc3C2=O)c1.
What is the InChIKey of 3-[5-[(2S)-2-[2-[4-[2-[4-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid?
The InChIKey is JZSAYMXRPJUQFW-KXLPFTAXSA-N. The full InChI is InChI=1S/C62H36F12N4O10/c1-28-21-29(55(87)88)23-38(22-28)78-51(83)42-20-12-35(27-46(42)54(78)86)57(3,60(66,67)68)34-11-19-41-45(26-34)53(85)77(50(41)82)37-15-7-31(8-16-37)58(61(69,70)71,62(72,73)74)30-5-13-36(14-6-30)76-49(81)40-18-10-33(25-44(40)52(76)84)56(2,59(63,64)65)32-9-17-39-43(24-32)48(80)75(4)47(39)79/h5-27H,1-4H3,(H,87,88)/t56-,57-/m0/s1.
What are the key properties of 3-[5-[(2S)-2-[2-[4-[2-[4-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid?
3-[5-[(2S)-2-[2-[4-[2-[4-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid has a molecular weight of 1224.96 g/mol, XLogP of 12.47, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2S)-2-[2-[4-[2-[4-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid is sourced from PubChem (CID 58498456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).