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

C32H38ClF3N4O4 — CID 69149940

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

(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[4-(trifluoromethyl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate (PubChem CID 69149940) has the molecular formula C32H38ClF3N4O4 and a molecular weight of 635.13 g/mol. Its IUPAC name is (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[4-(trifluoromethyl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate.

Molecular Properties

• Compound Name: (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[4-(trifluoromethyl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
• PubChem CID: 69149940
• Molecular Formula: C32H38ClF3N4O4
• Molecular Weight: 635.13 g/mol
• Exact Mass: 634.25
• IUPAC Name: (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[4-(trifluoromethyl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
• SMILES: CC(=O)N1CCC(OC(=O)N(CCCN2CC3CN(C(=O)c4ccc(C(F)(F)F)cc4)CC3C2)c2ccc(C)c(Cl)c2)CC1
• InChI: InChI=1S/C32H38ClF3N4O4/c1-21-4-9-27(16-29(21)33)40(31(43)44-28-10-14-38(15-11-28)22(2)41)13-3-12-37-17-24-19-39(20-25(24)18-37)30(42)23-5-7-26(8-6-23)32(34,35)36/h4-9,16,24-25,28H,3,10-15,17-20H2,1-2H3
• InChIKey: GKFKPFFFSTUIBD-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 73.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.13
LogP ≤ 5	5.72
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-chloro-4-methylphenyl)-N-[3-[5-[4-(trifluoromethyl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate?

The IUPAC name of (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[4-(trifluoromethyl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate (CID 69149940) is (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[4-(trifluoromethyl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate.

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

The canonical SMILES for (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[4-(trifluoromethyl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate is CC(=O)N1CCC(OC(=O)N(CCCN2CC3CN(C(=O)c4ccc(C(F)(F)F)cc4)CC3C2)c2ccc(C)c(Cl)c2)CC1.

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

The InChIKey is GKFKPFFFSTUIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClF3N4O4/c1-21-4-9-27(16-29(21)33)40(31(43)44-28-10-14-38(15-11-28)22(2)41)13-3-12-37-17-24-19-39(20-25(24)18-37)30(42)23-5-7-26(8-6-23)32(34,35)36/h4-9,16,24-25,28H,3,10-15,17-20H2,1-2H3.

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

(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[4-(trifluoromethyl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate has a molecular weight of 635.13 g/mol, XLogP of 5.72, 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-chloro-4-methylphenyl)-N-[3-[5-[4-(trifluoromethyl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate is sourced from PubChem (CID 69149940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).