2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]-4-fluorobenzamide

C27H14Cl3F9N2O3 — CID 158697208

About 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]-4-fluorobenzamide

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]-4-fluorobenzamide (PubChem CID 158697208) has the molecular formula C27H14Cl3F9N2O3 and a molecular weight of 691.76 g/mol. Its IUPAC name is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]-4-fluorobenzamide
• PubChem CID: 158697208
• Molecular Formula: C27H14Cl3F9N2O3
• Molecular Weight: 691.76 g/mol
• Exact Mass: 689.99
• IUPAC Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]-4-fluorobenzamide
• SMILES: O=C(Nc1ccc(F)c(CC(=O)C(F)F)c1F)c1cc(NC(=O)[C@H]2[C@H](c3ccc(F)c(C(F)(F)F)c3)C2(Cl)Cl)c(F)cc1Cl
• InChI: InChI=1S/C27H14Cl3F9N2O3/c28-13-8-16(33)18(6-10(13)24(43)40-17-4-3-14(31)11(22(17)34)7-19(42)23(35)36)41-25(44)21-20(26(21,29)30)9-1-2-15(32)12(5-9)27(37,38)39/h1-6,8,20-21,23H,7H2,(H,40,43)(H,41,44)/t20-,21+/m0/s1
• InChIKey: IHCCQIYEJYHEMG-LEWJYISDSA-N
• XLogP: 8.07
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.76
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]-4-fluorobenzamide?

The IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]-4-fluorobenzamide (CID 158697208) is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]-4-fluorobenzamide.

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

The canonical SMILES for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]-4-fluorobenzamide is O=C(Nc1ccc(F)c(CC(=O)C(F)F)c1F)c1cc(NC(=O)[C@H]2[C@H](c3ccc(F)c(C(F)(F)F)c3)C2(Cl)Cl)c(F)cc1Cl.

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

The InChIKey is IHCCQIYEJYHEMG-LEWJYISDSA-N. The full InChI is InChI=1S/C27H14Cl3F9N2O3/c28-13-8-16(33)18(6-10(13)24(43)40-17-4-3-14(31)11(22(17)34)7-19(42)23(35)36)41-25(44)21-20(26(21,29)30)9-1-2-15(32)12(5-9)27(37,38)39/h1-6,8,20-21,23H,7H2,(H,40,43)(H,41,44)/t20-,21+/m0/s1.

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

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]-4-fluorobenzamide has a molecular weight of 691.76 g/mol, XLogP of 8.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]-4-fluorobenzamide is sourced from PubChem (CID 158697208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).