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

C31H37Cl2FN4O4 — CID 69146849

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

(1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-4-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate (PubChem CID 69146849) has the molecular formula C31H37Cl2FN4O4 and a molecular weight of 619.57 g/mol. Its IUPAC name is (1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-4-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate.

Molecular Properties

• Compound Name: (1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-4-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate
• PubChem CID: 69146849
• Molecular Formula: C31H37Cl2FN4O4
• Molecular Weight: 619.57 g/mol
• Exact Mass: 618.22
• IUPAC Name: (1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-4-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate
• SMILES: CC(=O)N1CCC(OC(=O)N(CCCN2CC3CN(C(=O)c4ccc(F)cc4Cl)CC3C2)c2ccc(C)c(Cl)c2)CC1
• InChI: InChI=1S/C31H37Cl2FN4O4/c1-20-4-6-25(15-28(20)32)38(31(41)42-26-8-12-36(13-9-26)21(2)39)11-3-10-35-16-22-18-37(19-23(22)17-35)30(40)27-7-5-24(34)14-29(27)33/h4-7,14-15,22-23,26H,3,8-13,16-19H2,1-2H3
• InChIKey: XQPBCBCWPOJSCF-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 73.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.57
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-4-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate?

The IUPAC name of (1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-4-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate (CID 69146849) is (1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-4-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate.

What is the SMILES notation for (1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-4-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate?

The canonical SMILES for (1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-4-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate is CC(=O)N1CCC(OC(=O)N(CCCN2CC3CN(C(=O)c4ccc(F)cc4Cl)CC3C2)c2ccc(C)c(Cl)c2)CC1.

What is the InChIKey of (1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-4-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate?

The InChIKey is XQPBCBCWPOJSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2FN4O4/c1-20-4-6-25(15-28(20)32)38(31(41)42-26-8-12-36(13-9-26)21(2)39)11-3-10-35-16-22-18-37(19-23(22)17-35)30(40)27-7-5-24(34)14-29(27)33/h4-7,14-15,22-23,26H,3,8-13,16-19H2,1-2H3.

What are the key properties of (1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-4-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate?

(1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-4-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate has a molecular weight of 619.57 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-4-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate is sourced from PubChem (CID 69146849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).