[2-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-2-oxoethyl] acetate

C36H36F2N4O5 — CID 134608652

IUPAC[2-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N(CCCN1C(=O)c2ccccc2C1=O)C(c1nn(-c2cc(F)ccc2F)cc1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C36H36F2N4O5/c1-23(43)47-22-31(44)40(17-10-18-41-34(45)27-13-8-9-14-28(27)35(41)46)33(36(2,3)4)32-25(19-24-11-6-5-7-12-24)21-42(39-32)30-20-26(37)15-16-29(30)38/h5-9,11-16,20-21,33H,10,17-19,22H2,1-4H3
InChIKeyMIMOMZPFJYEHAM-UHFFFAOYSA-N
MW642.70 g/mol
LogP5.91
Rot. Bonds11

About [2-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-2-oxoethyl] acetate

[2-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-2-oxoethyl] acetate (PubChem CID 134608652) has the molecular formula C36H36F2N4O5 and a molecular weight of 642.70 g/mol. Its IUPAC name is [2-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-2-oxoethyl] acetate
PubChem CID134608652
Molecular FormulaC36H36F2N4O5
Molecular Weight642.70 g/mol
Exact Mass642.27
IUPAC Name[2-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N(CCCN1C(=O)c2ccccc2C1=O)C(c1nn(-c2cc(F)ccc2F)cc1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C36H36F2N4O5/c1-23(43)47-22-31(44)40(17-10-18-41-34(45)27-13-8-9-14-28(27)35(41)46)33(36(2,3)4)32-25(19-24-11-6-5-7-12-24)21-42(39-32)30-20-26(37)15-16-29(30)38/h5-9,11-16,20-21,33H,10,17-19,22H2,1-4H3
InChIKeyMIMOMZPFJYEHAM-UHFFFAOYSA-N
XLogP5.91
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.70
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-2-oxoethyl] acetate?
The IUPAC name of [2-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-2-oxoethyl] acetate (CID 134608652) is [2-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-2-oxoethyl] acetate is CC(=O)OCC(=O)N(CCCN1C(=O)c2ccccc2C1=O)C(c1nn(-c2cc(F)ccc2F)cc1Cc1ccccc1)C(C)(C)C.
What is the InChIKey of [2-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-2-oxoethyl] acetate?
The InChIKey is MIMOMZPFJYEHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N4O5/c1-23(43)47-22-31(44)40(17-10-18-41-34(45)27-13-8-9-14-28(27)35(41)46)33(36(2,3)4)32-25(19-24-11-6-5-7-12-24)21-42(39-32)30-20-26(37)15-16-29(30)38/h5-9,11-16,20-21,33H,10,17-19,22H2,1-4H3.
What are the key properties of [2-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-2-oxoethyl] acetate?
[2-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-2-oxoethyl] acetate has a molecular weight of 642.70 g/mol, XLogP of 5.91, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]amino]-2-oxoethyl] acetate is sourced from PubChem (CID 134608652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).