3-chloro-N-[3-[5-(4-chloro-2-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide

C24H26Cl2FN3O2 — CID 69146423

IUPAC3-chloro-N-[3-[5-(4-chloro-2-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCN2CC3CN(C(=O)c4ccc(Cl)cc4F)CC3C2)cc1Cl
InChIInChI=1S/C24H26Cl2FN3O2/c1-15-3-4-16(9-21(15)26)23(31)28-7-2-8-29-11-17-13-30(14-18(17)12-29)24(32)20-6-5-19(25)10-22(20)27/h3-6,9-10,17-18H,2,7-8,11-14H2,1H3,(H,28,31)
InChIKeyOSZXCAGKAAKLGA-UHFFFAOYSA-N
MW478.40 g/mol
LogP4.26
Rot. Bonds6

About 3-chloro-N-[3-[5-(4-chloro-2-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide

3-chloro-N-[3-[5-(4-chloro-2-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide (PubChem CID 69146423) has the molecular formula C24H26Cl2FN3O2 and a molecular weight of 478.40 g/mol. Its IUPAC name is 3-chloro-N-[3-[5-(4-chloro-2-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[5-(4-chloro-2-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide
PubChem CID69146423
Molecular FormulaC24H26Cl2FN3O2
Molecular Weight478.40 g/mol
Exact Mass477.14
IUPAC Name3-chloro-N-[3-[5-(4-chloro-2-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCN2CC3CN(C(=O)c4ccc(Cl)cc4F)CC3C2)cc1Cl
InChIInChI=1S/C24H26Cl2FN3O2/c1-15-3-4-16(9-21(15)26)23(31)28-7-2-8-29-11-17-13-30(14-18(17)12-29)24(32)20-6-5-19(25)10-22(20)27/h3-6,9-10,17-18H,2,7-8,11-14H2,1H3,(H,28,31)
InChIKeyOSZXCAGKAAKLGA-UHFFFAOYSA-N
XLogP4.26
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[3-[5-(4-chloro-2-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[5-(4-chloro-2-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide?
The IUPAC name of 3-chloro-N-[3-[5-(4-chloro-2-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide (CID 69146423) is 3-chloro-N-[3-[5-(4-chloro-2-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[3-[5-(4-chloro-2-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide?
The canonical SMILES for 3-chloro-N-[3-[5-(4-chloro-2-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCCN2CC3CN(C(=O)c4ccc(Cl)cc4F)CC3C2)cc1Cl.
What is the InChIKey of 3-chloro-N-[3-[5-(4-chloro-2-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide?
The InChIKey is OSZXCAGKAAKLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2FN3O2/c1-15-3-4-16(9-21(15)26)23(31)28-7-2-8-29-11-17-13-30(14-18(17)12-29)24(32)20-6-5-19(25)10-22(20)27/h3-6,9-10,17-18H,2,7-8,11-14H2,1H3,(H,28,31).
What are the key properties of 3-chloro-N-[3-[5-(4-chloro-2-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide?
3-chloro-N-[3-[5-(4-chloro-2-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide has a molecular weight of 478.40 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[5-(4-chloro-2-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide is sourced from PubChem (CID 69146423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).