2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichloro-5-methylphenyl)cyclopropanecarbonyl]amino]-N-[3-(2-ethoxypropanoylamino)-2,4-difluorophenyl]benzamide

C29H24Cl5F2N3O4 — CID 163584455

About 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichloro-5-methylphenyl)cyclopropanecarbonyl]amino]-N-[3-(2-ethoxypropanoylamino)-2,4-difluorophenyl]benzamide

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichloro-5-methylphenyl)cyclopropanecarbonyl]amino]-N-[3-(2-ethoxypropanoylamino)-2,4-difluorophenyl]benzamide (PubChem CID 163584455) has the molecular formula C29H24Cl5F2N3O4 and a molecular weight of 693.79 g/mol. Its IUPAC name is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichloro-5-methylphenyl)cyclopropanecarbonyl]amino]-N-[3-(2-ethoxypropanoylamino)-2,4-difluorophenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichloro-5-methylphenyl)cyclopropanecarbonyl]amino]-N-[3-(2-ethoxypropanoylamino)-2,4-difluorophenyl]benzamide
• PubChem CID: 163584455
• Molecular Formula: C29H24Cl5F2N3O4
• Molecular Weight: 693.79 g/mol
• Exact Mass: 691.02
• IUPAC Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichloro-5-methylphenyl)cyclopropanecarbonyl]amino]-N-[3-(2-ethoxypropanoylamino)-2,4-difluorophenyl]benzamide
• SMILES: CCOC(C)C(=O)Nc1c(F)ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4cc(C)c(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C29H24Cl5F2N3O4/c1-4-43-13(3)26(40)39-25-19(35)7-8-20(24(25)36)38-27(41)16-11-15(5-6-17(16)30)37-28(42)22-21(29(22,33)34)14-9-12(2)23(32)18(31)10-14/h5-11,13,21-22H,4H2,1-3H3,(H,37,42)(H,38,41)(H,39,40)/t13?,21-,22+/m0/s1
• InChIKey: GKHYPLVQSYUECG-DFDINQLCSA-N
• XLogP: 8.38
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.79
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-(3,4-dichloro-5-methylphenyl)cyclopropanecarbonyl]amino]-N-[3-(2-ethoxypropanoylamino)-2,4-difluorophenyl]benzamide?

The IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichloro-5-methylphenyl)cyclopropanecarbonyl]amino]-N-[3-(2-ethoxypropanoylamino)-2,4-difluorophenyl]benzamide (CID 163584455) is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichloro-5-methylphenyl)cyclopropanecarbonyl]amino]-N-[3-(2-ethoxypropanoylamino)-2,4-difluorophenyl]benzamide.

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

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

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

The InChIKey is GKHYPLVQSYUECG-DFDINQLCSA-N. The full InChI is InChI=1S/C29H24Cl5F2N3O4/c1-4-43-13(3)26(40)39-25-19(35)7-8-20(24(25)36)38-27(41)16-11-15(5-6-17(16)30)37-28(42)22-21(29(22,33)34)14-9-12(2)23(32)18(31)10-14/h5-11,13,21-22H,4H2,1-3H3,(H,37,42)(H,38,41)(H,39,40)/t13?,21-,22+/m0/s1.

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

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichloro-5-methylphenyl)cyclopropanecarbonyl]amino]-N-[3-(2-ethoxypropanoylamino)-2,4-difluorophenyl]benzamide has a molecular weight of 693.79 g/mol, XLogP of 8.38, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichloro-5-methylphenyl)cyclopropanecarbonyl]amino]-N-[3-(2-ethoxypropanoylamino)-2,4-difluorophenyl]benzamide is sourced from PubChem (CID 163584455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).