N-(3-amino-2,4,5,6-tetrafluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide

C23H12Cl5F4N3O2 — CID 140859799

About N-(3-amino-2,4,5,6-tetrafluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide

N-(3-amino-2,4,5,6-tetrafluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 140859799) has the molecular formula C23H12Cl5F4N3O2 and a molecular weight of 615.62 g/mol. Its IUPAC name is N-(3-amino-2,4,5,6-tetrafluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: N-(3-amino-2,4,5,6-tetrafluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 140859799
• Molecular Formula: C23H12Cl5F4N3O2
• Molecular Weight: 615.62 g/mol
• Exact Mass: 612.93
• IUPAC Name: N-(3-amino-2,4,5,6-tetrafluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• SMILES: Nc1c(F)c(F)c(F)c(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C23H12Cl5F4N3O2/c24-8-3-7(4-9(25)5-8)13-14(23(13,27)28)22(37)34-10-1-2-12(26)11(6-10)21(36)35-20-17(31)15(29)16(30)19(33)18(20)32/h1-6,13-14H,33H2,(H,34,37)(H,35,36)/t13-,14+/m0/s1
• InChIKey: STYUMXSDRYQBBN-UONOGXRCSA-N
• XLogP: 7.56
• TPSA: 84.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.62
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,4,5,6-tetrafluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of N-(3-amino-2,4,5,6-tetrafluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (CID 140859799) is N-(3-amino-2,4,5,6-tetrafluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

What is the SMILES notation for N-(3-amino-2,4,5,6-tetrafluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The canonical SMILES for N-(3-amino-2,4,5,6-tetrafluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is Nc1c(F)c(F)c(F)c(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)c1F.

What is the InChIKey of N-(3-amino-2,4,5,6-tetrafluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The InChIKey is STYUMXSDRYQBBN-UONOGXRCSA-N. The full InChI is InChI=1S/C23H12Cl5F4N3O2/c24-8-3-7(4-9(25)5-8)13-14(23(13,27)28)22(37)34-10-1-2-12(26)11(6-10)21(36)35-20-17(31)15(29)16(30)19(33)18(20)32/h1-6,13-14H,33H2,(H,34,37)(H,35,36)/t13-,14+/m0/s1.

What are the key properties of N-(3-amino-2,4,5,6-tetrafluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

N-(3-amino-2,4,5,6-tetrafluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 615.62 g/mol, XLogP of 7.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-2,4,5,6-tetrafluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 140859799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).