2,6-dichloro-3-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2-fluoroethyl)benzamide

C19H13Cl5F2N2O2 — CID 140860305

About 2,6-dichloro-3-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2-fluoroethyl)benzamide

2,6-dichloro-3-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2-fluoroethyl)benzamide (PubChem CID 140860305) has the molecular formula C19H13Cl5F2N2O2 and a molecular weight of 516.59 g/mol. Its IUPAC name is 2,6-dichloro-3-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2-fluoroethyl)benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-3-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2-fluoroethyl)benzamide
• PubChem CID: 140860305
• Molecular Formula: C19H13Cl5F2N2O2
• Molecular Weight: 516.59 g/mol
• Exact Mass: 513.94
• IUPAC Name: 2,6-dichloro-3-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2-fluoroethyl)benzamide
• SMILES: O=C(NCCF)c1c(Cl)ccc(NC(=O)[C@H]2[C@H](c3ccc(F)c(Cl)c3)C2(Cl)Cl)c1Cl
• InChI: InChI=1S/C19H13Cl5F2N2O2/c20-9-2-4-12(16(22)13(9)17(29)27-6-5-25)28-18(30)15-14(19(15,23)24)8-1-3-11(26)10(21)7-8/h1-4,7,14-15H,5-6H2,(H,27,29)(H,28,30)/t14-,15+/m0/s1
• InChIKey: NLMMHMFACXSFAI-LSDHHAIUSA-N
• XLogP: 6.01
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	6.01
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 2,6-dichloro-3-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2-fluoroethyl)benzamide?

The IUPAC name of 2,6-dichloro-3-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2-fluoroethyl)benzamide (CID 140860305) is 2,6-dichloro-3-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2-fluoroethyl)benzamide.

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

The canonical SMILES for 2,6-dichloro-3-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2-fluoroethyl)benzamide is O=C(NCCF)c1c(Cl)ccc(NC(=O)[C@H]2[C@H](c3ccc(F)c(Cl)c3)C2(Cl)Cl)c1Cl.

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

The InChIKey is NLMMHMFACXSFAI-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H13Cl5F2N2O2/c20-9-2-4-12(16(22)13(9)17(29)27-6-5-25)28-18(30)15-14(19(15,23)24)8-1-3-11(26)10(21)7-8/h1-4,7,14-15H,5-6H2,(H,27,29)(H,28,30)/t14-,15+/m0/s1.

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

2,6-dichloro-3-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2-fluoroethyl)benzamide has a molecular weight of 516.59 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-3-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2-fluoroethyl)benzamide is sourced from PubChem (CID 140860305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).