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

C31H31ClFN3O4 — CID 69147148

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

N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,4-dimethoxybenzamide (PubChem CID 69147148) has the molecular formula C31H31ClFN3O4 and a molecular weight of 564.06 g/mol. Its IUPAC name is N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,4-dimethoxybenzamide
• PubChem CID: 69147148
• Molecular Formula: C31H31ClFN3O4
• Molecular Weight: 564.06 g/mol
• Exact Mass: 563.20
• IUPAC Name: N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)N[C@@H](CCN2CC3=CN(C(=O)c4c(F)cccc4Cl)CC3C2)c2ccccc2)cc1OC
• InChI: InChI=1S/C31H31ClFN3O4/c1-39-27-12-11-21(15-28(27)40-2)30(37)34-26(20-7-4-3-5-8-20)13-14-35-16-22-18-36(19-23(22)17-35)31(38)29-24(32)9-6-10-25(29)33/h3-12,15,18,23,26H,13-14,16-17,19H2,1-2H3,(H,34,37)/t23?,26-/m0/s1
• InChIKey: MKFSGUKSKZZJOY-NASUQTAISA-N
• XLogP: 5.33
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.06
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,4-dimethoxybenzamide (CID 69147148) is N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,4-dimethoxybenzamide.

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

The canonical SMILES for N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N[C@@H](CCN2CC3=CN(C(=O)c4c(F)cccc4Cl)CC3C2)c2ccccc2)cc1OC.

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

The InChIKey is MKFSGUKSKZZJOY-NASUQTAISA-N. The full InChI is InChI=1S/C31H31ClFN3O4/c1-39-27-12-11-21(15-28(27)40-2)30(37)34-26(20-7-4-3-5-8-20)13-14-35-16-22-18-36(19-23(22)17-35)31(38)29-24(32)9-6-10-25(29)33/h3-12,15,18,23,26H,13-14,16-17,19H2,1-2H3,(H,34,37)/t23?,26-/m0/s1.

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

N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,4-dimethoxybenzamide has a molecular weight of 564.06 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 69147148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).