2,2-dichloro-3-(3,5-dichlorophenyl)-N-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]cyclopropane-1-carboxamide

C22H20Cl4FN3O3 — CID 165144612

About 2,2-dichloro-3-(3,5-dichlorophenyl)-N-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]cyclopropane-1-carboxamide

2,2-dichloro-3-(3,5-dichlorophenyl)-N-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]cyclopropane-1-carboxamide (PubChem CID 165144612) has the molecular formula C22H20Cl4FN3O3 and a molecular weight of 535.23 g/mol. Its IUPAC name is 2,2-dichloro-3-(3,5-dichlorophenyl)-N-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2,2-dichloro-3-(3,5-dichlorophenyl)-N-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]cyclopropane-1-carboxamide
• PubChem CID: 165144612
• Molecular Formula: C22H20Cl4FN3O3
• Molecular Weight: 535.23 g/mol
• Exact Mass: 533.02
• IUPAC Name: 2,2-dichloro-3-(3,5-dichlorophenyl)-N-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]cyclopropane-1-carboxamide
• SMILES: O=C(CN1CCOCC1)Nc1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1F
• InChI: InChI=1S/C22H20Cl4FN3O3/c23-13-7-12(8-14(24)9-13)19-20(22(19,25)26)21(32)28-15-1-2-16(27)17(10-15)29-18(31)11-30-3-5-33-6-4-30/h1-2,7-10,19-20H,3-6,11H2,(H,28,32)(H,29,31)
• InChIKey: CAUUVQKEHHDABK-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.23
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-3-(3,5-dichlorophenyl)-N-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]cyclopropane-1-carboxamide?

The IUPAC name of 2,2-dichloro-3-(3,5-dichlorophenyl)-N-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]cyclopropane-1-carboxamide (CID 165144612) is 2,2-dichloro-3-(3,5-dichlorophenyl)-N-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 2,2-dichloro-3-(3,5-dichlorophenyl)-N-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for 2,2-dichloro-3-(3,5-dichlorophenyl)-N-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]cyclopropane-1-carboxamide is O=C(CN1CCOCC1)Nc1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1F.

What is the InChIKey of 2,2-dichloro-3-(3,5-dichlorophenyl)-N-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]cyclopropane-1-carboxamide?

The InChIKey is CAUUVQKEHHDABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl4FN3O3/c23-13-7-12(8-14(24)9-13)19-20(22(19,25)26)21(32)28-15-1-2-16(27)17(10-15)29-18(31)11-30-3-5-33-6-4-30/h1-2,7-10,19-20H,3-6,11H2,(H,28,32)(H,29,31).

What are the key properties of 2,2-dichloro-3-(3,5-dichlorophenyl)-N-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]cyclopropane-1-carboxamide?

2,2-dichloro-3-(3,5-dichlorophenyl)-N-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]cyclopropane-1-carboxamide has a molecular weight of 535.23 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-3-(3,5-dichlorophenyl)-N-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 165144612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).