N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxolane-2-carboxamide

C28H19Cl6F2N3O4 — CID 140860269

About N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxolane-2-carboxamide

N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxolane-2-carboxamide (PubChem CID 140860269) has the molecular formula C28H19Cl6F2N3O4 and a molecular weight of 712.19 g/mol. Its IUPAC name is N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxolane-2-carboxamide
• PubChem CID: 140860269
• Molecular Formula: C28H19Cl6F2N3O4
• Molecular Weight: 712.19 g/mol
• Exact Mass: 708.95
• IUPAC Name: N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxolane-2-carboxamide
• SMILES: O=C(Nc1ccc(F)c(NC(=O)C2CCCO2)c1F)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C28H19Cl6F2N3O4/c29-14-4-3-12(37-27(42)21-20(28(21,33)34)11-8-15(30)22(32)16(31)9-11)10-13(14)25(40)38-18-6-5-17(35)24(23(18)36)39-26(41)19-2-1-7-43-19/h3-6,8-10,19-21H,1-2,7H2,(H,37,42)(H,38,40)(H,39,41)/t19?,20-,21+/m0/s1
• InChIKey: IYGURHKBKVEVBH-GJGLBJJNSA-N
• XLogP: 8.47
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.19
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxolane-2-carboxamide?

The IUPAC name of N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxolane-2-carboxamide (CID 140860269) is N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxolane-2-carboxamide.

What is the SMILES notation for N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxolane-2-carboxamide?

The canonical SMILES for N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxolane-2-carboxamide is O=C(Nc1ccc(F)c(NC(=O)C2CCCO2)c1F)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxolane-2-carboxamide?

The InChIKey is IYGURHKBKVEVBH-GJGLBJJNSA-N. The full InChI is InChI=1S/C28H19Cl6F2N3O4/c29-14-4-3-12(37-27(42)21-20(28(21,33)34)11-8-15(30)22(32)16(31)9-11)10-13(14)25(40)38-18-6-5-17(35)24(23(18)36)39-26(41)19-2-1-7-43-19/h3-6,8-10,19-21H,1-2,7H2,(H,37,42)(H,38,40)(H,39,41)/t19?,20-,21+/m0/s1.

What are the key properties of N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxolane-2-carboxamide?

N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxolane-2-carboxamide has a molecular weight of 712.19 g/mol, XLogP of 8.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxolane-2-carboxamide is sourced from PubChem (CID 140860269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).