methyl (3S)-3-(1,3-dioxoisoindol-2-yl)-5-[5-methyl-1-(2,4,5-trifluorobenzoyl)pyrrolidin-2-yl]pentanoate

C26H25F3N2O5 — CID 70272476

IUPACmethyl (3S)-3-(1,3-dioxoisoindol-2-yl)-5-[5-methyl-1-(2,4,5-trifluorobenzoyl)pyrrolidin-2-yl]pentanoate
SMILESCOC(=O)C[C@H](CCC1CCC(C)N1C(=O)c1cc(F)c(F)cc1F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H25F3N2O5/c1-14-7-8-15(30(14)26(35)19-12-21(28)22(29)13-20(19)27)9-10-16(11-23(32)36-2)31-24(33)17-5-3-4-6-18(17)25(31)34/h3-6,12-16H,7-11H2,1-2H3/t14?,15?,16-/m0/s1
InChIKeyGDMMILXQRXATIV-GPANFISMSA-N
MW502.49 g/mol
LogP4.11
Rot. Bonds7

About methyl (3S)-3-(1,3-dioxoisoindol-2-yl)-5-[5-methyl-1-(2,4,5-trifluorobenzoyl)pyrrolidin-2-yl]pentanoate

methyl (3S)-3-(1,3-dioxoisoindol-2-yl)-5-[5-methyl-1-(2,4,5-trifluorobenzoyl)pyrrolidin-2-yl]pentanoate (PubChem CID 70272476) has the molecular formula C26H25F3N2O5 and a molecular weight of 502.49 g/mol. Its IUPAC name is methyl (3S)-3-(1,3-dioxoisoindol-2-yl)-5-[5-methyl-1-(2,4,5-trifluorobenzoyl)pyrrolidin-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(1,3-dioxoisoindol-2-yl)-5-[5-methyl-1-(2,4,5-trifluorobenzoyl)pyrrolidin-2-yl]pentanoate
PubChem CID70272476
Molecular FormulaC26H25F3N2O5
Molecular Weight502.49 g/mol
Exact Mass502.17
IUPAC Namemethyl (3S)-3-(1,3-dioxoisoindol-2-yl)-5-[5-methyl-1-(2,4,5-trifluorobenzoyl)pyrrolidin-2-yl]pentanoate
SMILESCOC(=O)C[C@H](CCC1CCC(C)N1C(=O)c1cc(F)c(F)cc1F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H25F3N2O5/c1-14-7-8-15(30(14)26(35)19-12-21(28)22(29)13-20(19)27)9-10-16(11-23(32)36-2)31-24(33)17-5-3-4-6-18(17)25(31)34/h3-6,12-16H,7-11H2,1-2H3/t14?,15?,16-/m0/s1
InChIKeyGDMMILXQRXATIV-GPANFISMSA-N
XLogP4.11
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(1,3-dioxoisoindol-2-yl)-5-[5-methyl-1-(2,4,5-trifluorobenzoyl)pyrrolidin-2-yl]pentanoate?
The IUPAC name of methyl (3S)-3-(1,3-dioxoisoindol-2-yl)-5-[5-methyl-1-(2,4,5-trifluorobenzoyl)pyrrolidin-2-yl]pentanoate (CID 70272476) is methyl (3S)-3-(1,3-dioxoisoindol-2-yl)-5-[5-methyl-1-(2,4,5-trifluorobenzoyl)pyrrolidin-2-yl]pentanoate.
What is the SMILES notation for methyl (3S)-3-(1,3-dioxoisoindol-2-yl)-5-[5-methyl-1-(2,4,5-trifluorobenzoyl)pyrrolidin-2-yl]pentanoate?
The canonical SMILES for methyl (3S)-3-(1,3-dioxoisoindol-2-yl)-5-[5-methyl-1-(2,4,5-trifluorobenzoyl)pyrrolidin-2-yl]pentanoate is COC(=O)C[C@H](CCC1CCC(C)N1C(=O)c1cc(F)c(F)cc1F)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (3S)-3-(1,3-dioxoisoindol-2-yl)-5-[5-methyl-1-(2,4,5-trifluorobenzoyl)pyrrolidin-2-yl]pentanoate?
The InChIKey is GDMMILXQRXATIV-GPANFISMSA-N. The full InChI is InChI=1S/C26H25F3N2O5/c1-14-7-8-15(30(14)26(35)19-12-21(28)22(29)13-20(19)27)9-10-16(11-23(32)36-2)31-24(33)17-5-3-4-6-18(17)25(31)34/h3-6,12-16H,7-11H2,1-2H3/t14?,15?,16-/m0/s1.
What are the key properties of methyl (3S)-3-(1,3-dioxoisoindol-2-yl)-5-[5-methyl-1-(2,4,5-trifluorobenzoyl)pyrrolidin-2-yl]pentanoate?
methyl (3S)-3-(1,3-dioxoisoindol-2-yl)-5-[5-methyl-1-(2,4,5-trifluorobenzoyl)pyrrolidin-2-yl]pentanoate has a molecular weight of 502.49 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(1,3-dioxoisoindol-2-yl)-5-[5-methyl-1-(2,4,5-trifluorobenzoyl)pyrrolidin-2-yl]pentanoate is sourced from PubChem (CID 70272476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).