2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide

C24H13Cl4F5N2O2 — CID 122618613

About 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide (PubChem CID 122618613) has the molecular formula C24H13Cl4F5N2O2 and a molecular weight of 598.18 g/mol. Its IUPAC name is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide
• PubChem CID: 122618613
• Molecular Formula: C24H13Cl4F5N2O2
• Molecular Weight: 598.18 g/mol
• Exact Mass: 595.97
• IUPAC Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide
• SMILES: O=C(Nc1c(F)cccc1F)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)cc(C(F)(F)F)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C24H13Cl4F5N2O2/c25-12-7-10(6-11(8-12)24(31,32)33)18-19(23(18,27)28)22(37)34-13-4-5-15(26)14(9-13)21(36)35-20-16(29)2-1-3-17(20)30/h1-9,18-19H,(H,34,37)(H,35,36)/t18-,19+/m0/s1
• InChIKey: HQRUKWRAMWSHIF-RBUKOAKNSA-N
• XLogP: 8.07
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.18
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide (CID 122618613) is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide.

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

The canonical SMILES for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide is O=C(Nc1c(F)cccc1F)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)cc(C(F)(F)F)c3)C2(Cl)Cl)ccc1Cl.

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

The InChIKey is HQRUKWRAMWSHIF-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H13Cl4F5N2O2/c25-12-7-10(6-11(8-12)24(31,32)33)18-19(23(18,27)28)22(37)34-13-4-5-15(26)14(9-13)21(36)35-20-16(29)2-1-3-17(20)30/h1-9,18-19H,(H,34,37)(H,35,36)/t18-,19+/m0/s1.

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

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide has a molecular weight of 598.18 g/mol, XLogP of 8.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide is sourced from PubChem (CID 122618613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).