1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-methylurea

C20H18Cl3F3N4O — CID 56952789

About 1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-methylurea

1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-methylurea (PubChem CID 56952789) has the molecular formula C20H18Cl3F3N4O and a molecular weight of 493.74 g/mol. Its IUPAC name is 1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-methylurea.

Molecular Properties

• Compound Name: 1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-methylurea
• PubChem CID: 56952789
• Molecular Formula: C20H18Cl3F3N4O
• Molecular Weight: 493.74 g/mol
• Exact Mass: 492.05
• IUPAC Name: 1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-methylurea
• SMILES: CNC(=O)N/N=C/c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
• InChI: InChI=1S/C20H18Cl3F3N4O/c1-27-18(31)29-28-10-12-2-3-16(9-17(12)23)30-5-4-19(11-30,20(24,25)26)13-6-14(21)8-15(22)7-13/h2-3,6-10H,4-5,11H2,1H3,(H2,27,29,31)/b28-10+
• InChIKey: TXNHBHMUABJOHD-ORBVJSQLSA-N
• XLogP: 5.62
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.74
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-methylurea?

The IUPAC name of 1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-methylurea (CID 56952789) is 1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-methylurea.

What is the SMILES notation for 1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-methylurea?

The canonical SMILES for 1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-methylurea is CNC(=O)N/N=C/c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl.

What is the InChIKey of 1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-methylurea?

The InChIKey is TXNHBHMUABJOHD-ORBVJSQLSA-N. The full InChI is InChI=1S/C20H18Cl3F3N4O/c1-27-18(31)29-28-10-12-2-3-16(9-17(12)23)30-5-4-19(11-30,20(24,25)26)13-6-14(21)8-15(22)7-13/h2-3,6-10H,4-5,11H2,1H3,(H2,27,29,31)/b28-10+.

What are the key properties of 1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-methylurea?

1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-methylurea has a molecular weight of 493.74 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-methylurea is sourced from PubChem (CID 56952789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).