2-[2-[3-tert-butyl-5-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid

C32H42F3N5O7 — CID 67138735

IUPAC2-[2-[3-tert-butyl-5-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(N2C[C@@H](O)[C@H](OC)C2)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C30H41N5O5.C2HF3O2/c1-30(2,3)21-9-17(10-23(27(21)40-8)34-15-25(37)26(16-34)39-7)24(36)14-35-13-18-11-22(33(5)6)20(29(38)32-4)12-19(18)28(35)31;3-2(4,5)1(6)7/h9-12,25-26,31,37H,13-16H2,1-8H3,(H,32,38);(H,6,7)/b31-28-;/t25-,26-;/m1./s1
InChIKeyWFYYPAVTARYYOY-DNOOYVLYSA-N
MW665.71 g/mol
LogP3.27
Rot. Bonds8

About 2-[2-[3-tert-butyl-5-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid

2-[2-[3-tert-butyl-5-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67138735) has the molecular formula C32H42F3N5O7 and a molecular weight of 665.71 g/mol. Its IUPAC name is 2-[2-[3-tert-butyl-5-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-[3-tert-butyl-5-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67138735
Molecular FormulaC32H42F3N5O7
Molecular Weight665.71 g/mol
Exact Mass665.30
IUPAC Name2-[2-[3-tert-butyl-5-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(N2C[C@@H](O)[C@H](OC)C2)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C30H41N5O5.C2HF3O2/c1-30(2,3)21-9-17(10-23(27(21)40-8)34-15-25(37)26(16-34)39-7)24(36)14-35-13-18-11-22(33(5)6)20(29(38)32-4)12-19(18)28(35)31;3-2(4,5)1(6)7/h9-12,25-26,31,37H,13-16H2,1-8H3,(H,32,38);(H,6,7)/b31-28-;/t25-,26-;/m1./s1
InChIKeyWFYYPAVTARYYOY-DNOOYVLYSA-N
XLogP3.27
TPSA155.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.71
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-[3-tert-butyl-5-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-tert-butyl-5-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-[3-tert-butyl-5-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 67138735) is 2-[2-[3-tert-butyl-5-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-[3-tert-butyl-5-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-[3-tert-butyl-5-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(N2C[C@@H](O)[C@H](OC)C2)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-[3-tert-butyl-5-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WFYYPAVTARYYOY-DNOOYVLYSA-N. The full InChI is InChI=1S/C30H41N5O5.C2HF3O2/c1-30(2,3)21-9-17(10-23(27(21)40-8)34-15-25(37)26(16-34)39-7)24(36)14-35-13-18-11-22(33(5)6)20(29(38)32-4)12-19(18)28(35)31;3-2(4,5)1(6)7/h9-12,25-26,31,37H,13-16H2,1-8H3,(H,32,38);(H,6,7)/b31-28-;/t25-,26-;/m1./s1.
What are the key properties of 2-[2-[3-tert-butyl-5-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid?
2-[2-[3-tert-butyl-5-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 665.71 g/mol, XLogP of 3.27, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-tert-butyl-5-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67138735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).