N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-fluoro-4-[(2-methoxyacetyl)amino]benzamide

C₂₇H₁₉Cl₃F₅N₃O₄ — CID 165144921

About N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-fluoro-4-[(2-methoxyacetyl)amino]benzamide

N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-fluoro-4-[(2-methoxyacetyl)amino]benzamide (PubChem CID 165144921) has the molecular formula C₂₇H₁₉Cl₃F₅N₃O₄ and a molecular weight of 650.81 g/mol. Its IUPAC name is N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-fluoro-4-[(2-methoxyacetyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-fluoro-4-[(2-methoxyacetyl)amino]benzamide
• PubChem CID: 165144921
• Molecular Formula: C₂₇H₁₉Cl₃F₅N₃O₄
• Molecular Weight: 650.81 g/mol
• Exact Mass: 649.04
• IUPAC Name: N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-fluoro-4-[(2-methoxyacetyl)amino]benzamide
• SMILES: COCC(=O)Nc1ccc(C(=O)Nc2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c(F)c1
• InChI: InChI=1S/C27H19Cl3F5N3O4/c1-42-11-21(39)36-13-3-5-15(19(32)9-13)24(40)38-20-10-14(4-6-17(20)28)37-25(41)23-22(26(23,29)30)12-2-7-18(31)16(8-12)27(33,34)35/h2-10,22-23H,11H2,1H3,(H,36,39)(H,37,41)(H,38,40)/t22-,23+/m0/s1
• InChIKey: PKKQMMSPBJXNRL-XZOQPEGZSA-N
• XLogP: 7.00
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.81
LogP ≤ 5	7.00
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 N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-fluoro-4-[(2-methoxyacetyl)amino]benzamide?

The IUPAC name of N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-fluoro-4-[(2-methoxyacetyl)amino]benzamide (CID 165144921) is N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-fluoro-4-[(2-methoxyacetyl)amino]benzamide.

What is the SMILES notation for N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-fluoro-4-[(2-methoxyacetyl)amino]benzamide?

The canonical SMILES for N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-fluoro-4-[(2-methoxyacetyl)amino]benzamide is COCC(=O)Nc1ccc(C(=O)Nc2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c(F)c1.

What is the InChIKey of N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-fluoro-4-[(2-methoxyacetyl)amino]benzamide?

The InChIKey is PKKQMMSPBJXNRL-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H19Cl3F5N3O4/c1-42-11-21(39)36-13-3-5-15(19(32)9-13)24(40)38-20-10-14(4-6-17(20)28)37-25(41)23-22(26(23,29)30)12-2-7-18(31)16(8-12)27(33,34)35/h2-10,22-23H,11H2,1H3,(H,36,39)(H,37,41)(H,38,40)/t22-,23+/m0/s1.

What are the key properties of N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-fluoro-4-[(2-methoxyacetyl)amino]benzamide?

N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-fluoro-4-[(2-methoxyacetyl)amino]benzamide has a molecular weight of 650.81 g/mol, XLogP of 7.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-fluoro-4-[(2-methoxyacetyl)amino]benzamide is sourced from PubChem (CID 165144921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165144921 — identifiers, structure, computed properties (public domain)

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