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

C27H16Cl3F8N3O3 — CID 140859879

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

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(2,2-difluoropropanoylamino)-2,4-difluorophenyl]benzamide (PubChem CID 140859879) has the molecular formula C27H16Cl3F8N3O3 and a molecular weight of 688.79 g/mol. Its IUPAC name is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(2,2-difluoropropanoylamino)-2,4-difluorophenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(2,2-difluoropropanoylamino)-2,4-difluorophenyl]benzamide
• PubChem CID: 140859879
• Molecular Formula: C27H16Cl3F8N3O3
• Molecular Weight: 688.79 g/mol
• Exact Mass: 687.01
• IUPAC Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(2,2-difluoropropanoylamino)-2,4-difluorophenyl]benzamide
• SMILES: CC(F)(F)C(=O)Nc1c(F)ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C27H16Cl3F8N3O3/c1-25(34,35)24(44)41-21-16(32)6-7-17(20(21)33)40-22(42)12-9-11(3-4-14(12)28)39-23(43)19-18(26(19,29)30)10-2-5-15(31)13(8-10)27(36,37)38/h2-9,18-19H,1H3,(H,39,43)(H,40,42)(H,41,44)/t18-,19+/m0/s1
• InChIKey: WJYIBYWCVOJHNY-RBUKOAKNSA-N
• XLogP: 8.15
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.79
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	3
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-(2,2-difluoropropanoylamino)-2,4-difluorophenyl]benzamide?

The IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(2,2-difluoropropanoylamino)-2,4-difluorophenyl]benzamide (CID 140859879) is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(2,2-difluoropropanoylamino)-2,4-difluorophenyl]benzamide.

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

The canonical SMILES for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(2,2-difluoropropanoylamino)-2,4-difluorophenyl]benzamide is CC(F)(F)C(=O)Nc1c(F)ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F.

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

The InChIKey is WJYIBYWCVOJHNY-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H16Cl3F8N3O3/c1-25(34,35)24(44)41-21-16(32)6-7-17(20(21)33)40-22(42)12-9-11(3-4-14(12)28)39-23(43)19-18(26(19,29)30)10-2-5-15(31)13(8-10)27(36,37)38/h2-9,18-19H,1H3,(H,39,43)(H,40,42)(H,41,44)/t18-,19+/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-(2,2-difluoropropanoylamino)-2,4-difluorophenyl]benzamide?

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(2,2-difluoropropanoylamino)-2,4-difluorophenyl]benzamide has a molecular weight of 688.79 g/mol, XLogP of 8.15, 7 rotatable bonds, 3 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-(2,2-difluoropropanoylamino)-2,4-difluorophenyl]benzamide is sourced from PubChem (CID 140859879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).