3-(difluoromethyl)-N-[1-(3,3-dihydroxypropyl)-5-[(3R)-1,3-dimethyl-2-oxopyrrolidin-3-yl]-1,3-dihydroisoindol-2-yl]benzamide

C25H29F2N3O4 — CID 175247649

IUPAC3-(difluoromethyl)-N-[1-(3,3-dihydroxypropyl)-5-[(3R)-1,3-dimethyl-2-oxopyrrolidin-3-yl]-1,3-dihydroisoindol-2-yl]benzamide
SMILESCN1CC[C@](C)(c2ccc3c(c2)CN(NC(=O)c2cccc(C(F)F)c2)C3CCC(O)O)C1=O
InChIInChI=1S/C25H29F2N3O4/c1-25(10-11-29(2)24(25)34)18-6-7-19-17(13-18)14-30(20(19)8-9-21(31)32)28-23(33)16-5-3-4-15(12-16)22(26)27/h3-7,12-13,20-22,31-32H,8-11,14H2,1-2H3,(H,28,33)/t20?,25-/m1/s1
InChIKeyBJMRJTZKJQPORL-GBAXHLBXSA-N
MW473.52 g/mol
LogP3.04
Rot. Bonds7

About 3-(difluoromethyl)-N-[1-(3,3-dihydroxypropyl)-5-[(3R)-1,3-dimethyl-2-oxopyrrolidin-3-yl]-1,3-dihydroisoindol-2-yl]benzamide

3-(difluoromethyl)-N-[1-(3,3-dihydroxypropyl)-5-[(3R)-1,3-dimethyl-2-oxopyrrolidin-3-yl]-1,3-dihydroisoindol-2-yl]benzamide (PubChem CID 175247649) has the molecular formula C25H29F2N3O4 and a molecular weight of 473.52 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-(3,3-dihydroxypropyl)-5-[(3R)-1,3-dimethyl-2-oxopyrrolidin-3-yl]-1,3-dihydroisoindol-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[1-(3,3-dihydroxypropyl)-5-[(3R)-1,3-dimethyl-2-oxopyrrolidin-3-yl]-1,3-dihydroisoindol-2-yl]benzamide
PubChem CID175247649
Molecular FormulaC25H29F2N3O4
Molecular Weight473.52 g/mol
Exact Mass473.21
IUPAC Name3-(difluoromethyl)-N-[1-(3,3-dihydroxypropyl)-5-[(3R)-1,3-dimethyl-2-oxopyrrolidin-3-yl]-1,3-dihydroisoindol-2-yl]benzamide
SMILESCN1CC[C@](C)(c2ccc3c(c2)CN(NC(=O)c2cccc(C(F)F)c2)C3CCC(O)O)C1=O
InChIInChI=1S/C25H29F2N3O4/c1-25(10-11-29(2)24(25)34)18-6-7-19-17(13-18)14-30(20(19)8-9-21(31)32)28-23(33)16-5-3-4-15(12-16)22(26)27/h3-7,12-13,20-22,31-32H,8-11,14H2,1-2H3,(H,28,33)/t20?,25-/m1/s1
InChIKeyBJMRJTZKJQPORL-GBAXHLBXSA-N
XLogP3.04
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

US20240091200, Example 153
CID 171664173
5-(4-chloro-2-methyl-1,5-dihydropyrazol-3-yl)-2-[(2S)-1-(3-fluorophenyl)-3-hydroxypropan-2-yl]-3H-isoindol-1-one
CID 89509408
5-[1,1,1,3,3,3-Hexafluoro-2-[2-(6-hydroxyhexyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(6-hydroxyhexyl)isoindole-1,3-dione
CID 140075857
5-[1,1,1,3,3,3-Hexafluoro-2-[2-(8-hydroxyoctyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(8-hydroxyoctyl)isoindole-1,3-dione
CID 140075859
5-[1,1,1,3,3,3-Hexafluoro-2-[2-(4-hydroxybutyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-hydroxybutyl)isoindole-1,3-dione
CID 140075862
5-[1,1,1,3,3,3-Hexafluoro-2-[2-(10-hydroxydecyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(10-hydroxydecyl)isoindole-1,3-dione
CID 140075863

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[1-(3,3-dihydroxypropyl)-5-[(3R)-1,3-dimethyl-2-oxopyrrolidin-3-yl]-1,3-dihydroisoindol-2-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[1-(3,3-dihydroxypropyl)-5-[(3R)-1,3-dimethyl-2-oxopyrrolidin-3-yl]-1,3-dihydroisoindol-2-yl]benzamide (CID 175247649) is 3-(difluoromethyl)-N-[1-(3,3-dihydroxypropyl)-5-[(3R)-1,3-dimethyl-2-oxopyrrolidin-3-yl]-1,3-dihydroisoindol-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[1-(3,3-dihydroxypropyl)-5-[(3R)-1,3-dimethyl-2-oxopyrrolidin-3-yl]-1,3-dihydroisoindol-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[1-(3,3-dihydroxypropyl)-5-[(3R)-1,3-dimethyl-2-oxopyrrolidin-3-yl]-1,3-dihydroisoindol-2-yl]benzamide is CN1CC[C@](C)(c2ccc3c(c2)CN(NC(=O)c2cccc(C(F)F)c2)C3CCC(O)O)C1=O.
What is the InChIKey of 3-(difluoromethyl)-N-[1-(3,3-dihydroxypropyl)-5-[(3R)-1,3-dimethyl-2-oxopyrrolidin-3-yl]-1,3-dihydroisoindol-2-yl]benzamide?
The InChIKey is BJMRJTZKJQPORL-GBAXHLBXSA-N. The full InChI is InChI=1S/C25H29F2N3O4/c1-25(10-11-29(2)24(25)34)18-6-7-19-17(13-18)14-30(20(19)8-9-21(31)32)28-23(33)16-5-3-4-15(12-16)22(26)27/h3-7,12-13,20-22,31-32H,8-11,14H2,1-2H3,(H,28,33)/t20?,25-/m1/s1.
What are the key properties of 3-(difluoromethyl)-N-[1-(3,3-dihydroxypropyl)-5-[(3R)-1,3-dimethyl-2-oxopyrrolidin-3-yl]-1,3-dihydroisoindol-2-yl]benzamide?
3-(difluoromethyl)-N-[1-(3,3-dihydroxypropyl)-5-[(3R)-1,3-dimethyl-2-oxopyrrolidin-3-yl]-1,3-dihydroisoindol-2-yl]benzamide has a molecular weight of 473.52 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[1-(3,3-dihydroxypropyl)-5-[(3R)-1,3-dimethyl-2-oxopyrrolidin-3-yl]-1,3-dihydroisoindol-2-yl]benzamide is sourced from PubChem (CID 175247649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).