2,2-dichloro-3-(3-chloro-4-fluorophenyl)-N-[3,4-difluoro-5-[hydroxy-(2,2,3,3,3-pentafluoropropylamino)methyl]phenyl]cyclopropane-1-carboxamide

C20H13Cl3F8N2O2 — CID 163513561

About 2,2-dichloro-3-(3-chloro-4-fluorophenyl)-N-[3,4-difluoro-5-[hydroxy-(2,2,3,3,3-pentafluoropropylamino)methyl]phenyl]cyclopropane-1-carboxamide

2,2-dichloro-3-(3-chloro-4-fluorophenyl)-N-[3,4-difluoro-5-[hydroxy-(2,2,3,3,3-pentafluoropropylamino)methyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 163513561) has the molecular formula C20H13Cl3F8N2O2 and a molecular weight of 571.68 g/mol. Its IUPAC name is 2,2-dichloro-3-(3-chloro-4-fluorophenyl)-N-[3,4-difluoro-5-[hydroxy-(2,2,3,3,3-pentafluoropropylamino)methyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2,2-dichloro-3-(3-chloro-4-fluorophenyl)-N-[3,4-difluoro-5-[hydroxy-(2,2,3,3,3-pentafluoropropylamino)methyl]phenyl]cyclopropane-1-carboxamide
• PubChem CID: 163513561
• Molecular Formula: C20H13Cl3F8N2O2
• Molecular Weight: 571.68 g/mol
• Exact Mass: 569.99
• IUPAC Name: 2,2-dichloro-3-(3-chloro-4-fluorophenyl)-N-[3,4-difluoro-5-[hydroxy-(2,2,3,3,3-pentafluoropropylamino)methyl]phenyl]cyclopropane-1-carboxamide
• SMILES: O=C(Nc1cc(F)c(F)c(C(O)NCC(F)(F)C(F)(F)F)c1)C1C(c2ccc(F)c(Cl)c2)C1(Cl)Cl
• InChI: InChI=1S/C20H13Cl3F8N2O2/c21-10-3-7(1-2-11(10)24)13-14(19(13,22)23)17(35)33-8-4-9(15(26)12(25)5-8)16(34)32-6-18(27,28)20(29,30)31/h1-5,13-14,16,32,34H,6H2,(H,33,35)
• InChIKey: DETWQNCSEUGPFE-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-3-(3-chloro-4-fluorophenyl)-N-[3,4-difluoro-5-[hydroxy-(2,2,3,3,3-pentafluoropropylamino)methyl]phenyl]cyclopropane-1-carboxamide?

The IUPAC name of 2,2-dichloro-3-(3-chloro-4-fluorophenyl)-N-[3,4-difluoro-5-[hydroxy-(2,2,3,3,3-pentafluoropropylamino)methyl]phenyl]cyclopropane-1-carboxamide (CID 163513561) is 2,2-dichloro-3-(3-chloro-4-fluorophenyl)-N-[3,4-difluoro-5-[hydroxy-(2,2,3,3,3-pentafluoropropylamino)methyl]phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 2,2-dichloro-3-(3-chloro-4-fluorophenyl)-N-[3,4-difluoro-5-[hydroxy-(2,2,3,3,3-pentafluoropropylamino)methyl]phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for 2,2-dichloro-3-(3-chloro-4-fluorophenyl)-N-[3,4-difluoro-5-[hydroxy-(2,2,3,3,3-pentafluoropropylamino)methyl]phenyl]cyclopropane-1-carboxamide is O=C(Nc1cc(F)c(F)c(C(O)NCC(F)(F)C(F)(F)F)c1)C1C(c2ccc(F)c(Cl)c2)C1(Cl)Cl.

What is the InChIKey of 2,2-dichloro-3-(3-chloro-4-fluorophenyl)-N-[3,4-difluoro-5-[hydroxy-(2,2,3,3,3-pentafluoropropylamino)methyl]phenyl]cyclopropane-1-carboxamide?

The InChIKey is DETWQNCSEUGPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl3F8N2O2/c21-10-3-7(1-2-11(10)24)13-14(19(13,22)23)17(35)33-8-4-9(15(26)12(25)5-8)16(34)32-6-18(27,28)20(29,30)31/h1-5,13-14,16,32,34H,6H2,(H,33,35).

What are the key properties of 2,2-dichloro-3-(3-chloro-4-fluorophenyl)-N-[3,4-difluoro-5-[hydroxy-(2,2,3,3,3-pentafluoropropylamino)methyl]phenyl]cyclopropane-1-carboxamide?

2,2-dichloro-3-(3-chloro-4-fluorophenyl)-N-[3,4-difluoro-5-[hydroxy-(2,2,3,3,3-pentafluoropropylamino)methyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 571.68 g/mol, XLogP of 6.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-3-(3-chloro-4-fluorophenyl)-N-[3,4-difluoro-5-[hydroxy-(2,2,3,3,3-pentafluoropropylamino)methyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 163513561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).