N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(dimethylamino)benzamide

C31H34ClFN4O2 — CID 69148230

About N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(dimethylamino)benzamide

N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(dimethylamino)benzamide (PubChem CID 69148230) has the molecular formula C31H34ClFN4O2 and a molecular weight of 549.09 g/mol. Its IUPAC name is N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(dimethylamino)benzamide.

Molecular Properties

• Compound Name: N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(dimethylamino)benzamide
• PubChem CID: 69148230
• Molecular Formula: C31H34ClFN4O2
• Molecular Weight: 549.09 g/mol
• Exact Mass: 548.24
• IUPAC Name: N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(dimethylamino)benzamide
• SMILES: CN(C)c1ccccc1C(=O)NC(CCN1CC2CN(C(=O)c3c(F)cccc3Cl)C[C@@H]2C1)c1ccccc1
• InChI: InChI=1S/C31H34ClFN4O2/c1-35(2)28-14-7-6-11-24(28)30(38)34-27(21-9-4-3-5-10-21)15-16-36-17-22-19-37(20-23(22)18-36)31(39)29-25(32)12-8-13-26(29)33/h3-14,22-23,27H,15-20H2,1-2H3,(H,34,38)/t22-,23?,27?/m0/s1
• InChIKey: UFFAGPHZUNTCAH-ABOIVYGLSA-N
• XLogP: 5.11
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.09
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(dimethylamino)benzamide?

The IUPAC name of N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(dimethylamino)benzamide (CID 69148230) is N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(dimethylamino)benzamide.

What is the SMILES notation for N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(dimethylamino)benzamide?

The canonical SMILES for N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(dimethylamino)benzamide is CN(C)c1ccccc1C(=O)NC(CCN1CC2CN(C(=O)c3c(F)cccc3Cl)C[C@@H]2C1)c1ccccc1.

What is the InChIKey of N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(dimethylamino)benzamide?

The InChIKey is UFFAGPHZUNTCAH-ABOIVYGLSA-N. The full InChI is InChI=1S/C31H34ClFN4O2/c1-35(2)28-14-7-6-11-24(28)30(38)34-27(21-9-4-3-5-10-21)15-16-36-17-22-19-37(20-23(22)18-36)31(39)29-25(32)12-8-13-26(29)33/h3-14,22-23,27H,15-20H2,1-2H3,(H,34,38)/t22-,23?,27?/m0/s1.

What are the key properties of N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(dimethylamino)benzamide?

N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(dimethylamino)benzamide has a molecular weight of 549.09 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(dimethylamino)benzamide is sourced from PubChem (CID 69148230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).