N-(3-chloro-4-methylphenyl)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide;2,2,2-trifluoroacetic acid

C25H29ClF3N5O4 — CID 69479187

About N-(3-chloro-4-methylphenyl)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide;2,2,2-trifluoroacetic acid

N-(3-chloro-4-methylphenyl)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 69479187) has the molecular formula C25H29ClF3N5O4 and a molecular weight of 555.99 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 69479187
• Molecular Formula: C25H29ClF3N5O4
• Molecular Weight: 555.99 g/mol
• Exact Mass: 555.19
• IUPAC Name: N-(3-chloro-4-methylphenyl)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(NC(=O)CCN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)cc1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H28ClN5O2.C2HF3O2/c1-14-4-5-19(8-20(14)24)27-21(30)6-7-28-9-17-11-29(12-18(17)10-28)23(31)22-15(2)25-13-26-16(22)3;3-2(4,5)1(6)7/h4-5,8,13,17-18H,6-7,9-12H2,1-3H3,(H,27,30);(H,6,7)
• InChIKey: HQRANVBIXXRPLB-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 115.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.99
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(3-chloro-4-methylphenyl)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide;2,2,2-trifluoroacetic acid (CID 69479187) is N-(3-chloro-4-methylphenyl)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(3-chloro-4-methylphenyl)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)CCN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)cc1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of N-(3-chloro-4-methylphenyl)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is HQRANVBIXXRPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O2.C2HF3O2/c1-14-4-5-19(8-20(14)24)27-21(30)6-7-28-9-17-11-29(12-18(17)10-28)23(31)22-15(2)25-13-26-16(22)3;3-2(4,5)1(6)7/h4-5,8,13,17-18H,6-7,9-12H2,1-3H3,(H,27,30);(H,6,7).

What are the key properties of N-(3-chloro-4-methylphenyl)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide;2,2,2-trifluoroacetic acid?

N-(3-chloro-4-methylphenyl)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 555.99 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69479187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).