[(3R,4R)-1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]-4-methoxypyrrolidin-3-yl] 2,2,2-trifluoroacetate

C32H40F3N5O6 — CID 67138741

IUPAC[(3R,4R)-1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]-4-methoxypyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILES[H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(N2C[C@@H](OC)[C@H](OC(=O)C(F)(F)F)C2)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C32H40F3N5O6/c1-31(2,3)21-9-17(10-23(27(21)45-8)39-15-25(44-7)26(16-39)46-30(43)32(33,34)35)24(41)14-40-13-18-11-22(38(5)6)20(29(42)37-4)12-19(18)28(40)36/h9-12,25-26,36H,13-16H2,1-8H3,(H,37,42)/b36-28-/t25-,26-/m1/s1
InChIKeyWIRQULOQSPPUSA-WYLFWGBMSA-N
MW647.70 g/mol
LogP3.75
Rot. Bonds9

About [(3R,4R)-1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]-4-methoxypyrrolidin-3-yl] 2,2,2-trifluoroacetate

[(3R,4R)-1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]-4-methoxypyrrolidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 67138741) has the molecular formula C32H40F3N5O6 and a molecular weight of 647.70 g/mol. Its IUPAC name is [(3R,4R)-1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]-4-methoxypyrrolidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R,4R)-1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]-4-methoxypyrrolidin-3-yl] 2,2,2-trifluoroacetate
PubChem CID67138741
Molecular FormulaC32H40F3N5O6
Molecular Weight647.70 g/mol
Exact Mass647.29
IUPAC Name[(3R,4R)-1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]-4-methoxypyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILES[H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(N2C[C@@H](OC)[C@H](OC(=O)C(F)(F)F)C2)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C32H40F3N5O6/c1-31(2,3)21-9-17(10-23(27(21)45-8)39-15-25(44-7)26(16-39)46-30(43)32(33,34)35)24(41)14-40-13-18-11-22(38(5)6)20(29(42)37-4)12-19(18)28(40)36/h9-12,25-26,36H,13-16H2,1-8H3,(H,37,42)/b36-28-/t25-,26-/m1/s1
InChIKeyWIRQULOQSPPUSA-WYLFWGBMSA-N
XLogP3.75
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.70
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]-4-methoxypyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3R,4R)-1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]-4-methoxypyrrolidin-3-yl] 2,2,2-trifluoroacetate (CID 67138741) is [(3R,4R)-1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]-4-methoxypyrrolidin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R,4R)-1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]-4-methoxypyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3R,4R)-1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]-4-methoxypyrrolidin-3-yl] 2,2,2-trifluoroacetate is [H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(N2C[C@@H](OC)[C@H](OC(=O)C(F)(F)F)C2)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of [(3R,4R)-1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]-4-methoxypyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is WIRQULOQSPPUSA-WYLFWGBMSA-N. The full InChI is InChI=1S/C32H40F3N5O6/c1-31(2,3)21-9-17(10-23(27(21)45-8)39-15-25(44-7)26(16-39)46-30(43)32(33,34)35)24(41)14-40-13-18-11-22(38(5)6)20(29(42)37-4)12-19(18)28(40)36/h9-12,25-26,36H,13-16H2,1-8H3,(H,37,42)/b36-28-/t25-,26-/m1/s1.
What are the key properties of [(3R,4R)-1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]-4-methoxypyrrolidin-3-yl] 2,2,2-trifluoroacetate?
[(3R,4R)-1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]-4-methoxypyrrolidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 647.70 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]-4-methoxypyrrolidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67138741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).