5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide

C27H13Cl3F11N3O3 — CID 134418301

About 5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide

5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide (PubChem CID 134418301) has the molecular formula C27H13Cl3F11N3O3 and a molecular weight of 742.76 g/mol. Its IUPAC name is 5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide
• PubChem CID: 134418301
• Molecular Formula: C27H13Cl3F11N3O3
• Molecular Weight: 742.76 g/mol
• Exact Mass: 740.98
• IUPAC Name: 5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide
• SMILES: O=C(Nc1ccc(F)c(NC(=O)C(F)(F)F)c1F)c1cc(NC(=O)C2C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C27H13Cl3F11N3O3/c28-14-2-1-12(8-13(14)21(45)43-16-4-3-15(31)20(19(16)32)44-23(47)27(39,40)41)42-22(46)18-17(24(18,29)30)9-5-10(25(33,34)35)7-11(6-9)26(36,37)38/h1-8,17-18H,(H,42,46)(H,43,45)(H,44,47)
• InChIKey: XRHUJAMRDYWLFC-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.76
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide?

The IUPAC name of 5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide (CID 134418301) is 5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide.

What is the SMILES notation for 5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide?

The canonical SMILES for 5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide is O=C(Nc1ccc(F)c(NC(=O)C(F)(F)F)c1F)c1cc(NC(=O)C2C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of 5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide?

The InChIKey is XRHUJAMRDYWLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H13Cl3F11N3O3/c28-14-2-1-12(8-13(14)21(45)43-16-4-3-15(31)20(19(16)32)44-23(47)27(39,40)41)42-22(46)18-17(24(18,29)30)9-5-10(25(33,34)35)7-11(6-9)26(36,37)38/h1-8,17-18H,(H,42,46)(H,43,45)(H,44,47).

What are the key properties of 5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide?

5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide has a molecular weight of 742.76 g/mol, XLogP of 8.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide is sourced from PubChem (CID 134418301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).