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

C29H27Cl2F2N3O2 — CID 69146772

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

2-chloro-N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-fluorobenzamide (PubChem CID 69146772) has the molecular formula C29H27Cl2F2N3O2 and a molecular weight of 558.46 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-fluorobenzamide
• PubChem CID: 69146772
• Molecular Formula: C29H27Cl2F2N3O2
• Molecular Weight: 558.46 g/mol
• Exact Mass: 557.14
• IUPAC Name: 2-chloro-N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-fluorobenzamide
• SMILES: O=C(N[C@@H](CCN1CC2CN(C(=O)c3c(F)cccc3Cl)CC2C1)c1ccccc1)c1ccc(F)cc1Cl
• InChI: InChI=1S/C29H27Cl2F2N3O2/c30-23-7-4-8-25(33)27(23)29(38)36-16-19-14-35(15-20(19)17-36)12-11-26(18-5-2-1-3-6-18)34-28(37)22-10-9-21(32)13-24(22)31/h1-10,13,19-20,26H,11-12,14-17H2,(H,34,37)/t19?,20?,26-/m0/s1
• InChIKey: GPXSRIQEGBFHCE-SALGDXJJSA-N
• XLogP: 5.84
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.46
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-fluorobenzamide (CID 69146772) is 2-chloro-N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-fluorobenzamide.

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

The canonical SMILES for 2-chloro-N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-fluorobenzamide is O=C(N[C@@H](CCN1CC2CN(C(=O)c3c(F)cccc3Cl)CC2C1)c1ccccc1)c1ccc(F)cc1Cl.

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

The InChIKey is GPXSRIQEGBFHCE-SALGDXJJSA-N. The full InChI is InChI=1S/C29H27Cl2F2N3O2/c30-23-7-4-8-25(33)27(23)29(38)36-16-19-14-35(15-20(19)17-36)12-11-26(18-5-2-1-3-6-18)34-28(37)22-10-9-21(32)13-24(22)31/h1-10,13,19-20,26H,11-12,14-17H2,(H,34,37)/t19?,20?,26-/m0/s1.

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

2-chloro-N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-fluorobenzamide has a molecular weight of 558.46 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-fluorobenzamide is sourced from PubChem (CID 69146772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).