1-(3-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea

C32H34Cl3N5O2 — CID 69146854

About 1-(3-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea

1-(3-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea (PubChem CID 69146854) has the molecular formula C32H34Cl3N5O2 and a molecular weight of 627.02 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea
• PubChem CID: 69146854
• Molecular Formula: C32H34Cl3N5O2
• Molecular Weight: 627.02 g/mol
• Exact Mass: 625.18
• IUPAC Name: 1-(3-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea
• SMILES: Cc1ccc(N(CCCN2CC3=CN(C(=O)c4c(C)ccnc4C)CC3C2)C(=O)NCc2ccc(Cl)c(Cl)c2)cc1Cl
• InChI: InChI=1S/C32H34Cl3N5O2/c1-20-5-7-26(14-28(20)34)40(32(42)37-15-23-6-8-27(33)29(35)13-23)12-4-11-38-16-24-18-39(19-25(24)17-38)31(41)30-21(2)9-10-36-22(30)3/h5-10,13-14,18,25H,4,11-12,15-17,19H2,1-3H3,(H,37,42)
• InChIKey: JDXABXYANDDDOV-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 68.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.02
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea?

The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea (CID 69146854) is 1-(3-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea.

What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea?

The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea is Cc1ccc(N(CCCN2CC3=CN(C(=O)c4c(C)ccnc4C)CC3C2)C(=O)NCc2ccc(Cl)c(Cl)c2)cc1Cl.

What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea?

The InChIKey is JDXABXYANDDDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl3N5O2/c1-20-5-7-26(14-28(20)34)40(32(42)37-15-23-6-8-27(33)29(35)13-23)12-4-11-38-16-24-18-39(19-25(24)17-38)31(41)30-21(2)9-10-36-22(30)3/h5-10,13-14,18,25H,4,11-12,15-17,19H2,1-3H3,(H,37,42).

What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea?

1-(3-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea has a molecular weight of 627.02 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea is sourced from PubChem (CID 69146854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).