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

C31H26Cl3F6N3O4 — CID 140859720

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

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(2-ethoxypentanoylamino)-2,4-difluorophenyl]benzamide (PubChem CID 140859720) has the molecular formula C31H26Cl3F6N3O4 and a molecular weight of 724.91 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-ethoxypentanoylamino)-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-ethoxypentanoylamino)-2,4-difluorophenyl]benzamide
• PubChem CID: 140859720
• Molecular Formula: C31H26Cl3F6N3O4
• Molecular Weight: 724.91 g/mol
• Exact Mass: 723.09
• IUPAC Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(2-ethoxypentanoylamino)-2,4-difluorophenyl]benzamide
• SMILES: CCCC(OCC)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/C31H26Cl3F6N3O4/c1-3-5-22(47-4-2)28(45)43-26-20(36)10-11-21(25(26)37)42-27(44)16-13-15(7-8-18(16)32)41-29(46)24-23(30(24,33)34)14-6-9-19(35)17(12-14)31(38,39)40/h6-13,22-24H,3-5H2,1-2H3,(H,41,46)(H,42,44)(H,43,45)/t22?,23-,24+/m0/s1
• InChIKey: DTLOFHAXODOSDZ-YDUIRMPASA-N
• XLogP: 8.70
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.91
LogP ≤ 5	8.70
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-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(2-ethoxypentanoylamino)-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-ethoxypentanoylamino)-2,4-difluorophenyl]benzamide (CID 140859720) is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(2-ethoxypentanoylamino)-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-ethoxypentanoylamino)-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-ethoxypentanoylamino)-2,4-difluorophenyl]benzamide is CCCC(OCC)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-ethoxypentanoylamino)-2,4-difluorophenyl]benzamide?

The InChIKey is DTLOFHAXODOSDZ-YDUIRMPASA-N. The full InChI is InChI=1S/C31H26Cl3F6N3O4/c1-3-5-22(47-4-2)28(45)43-26-20(36)10-11-21(25(26)37)42-27(44)16-13-15(7-8-18(16)32)41-29(46)24-23(30(24,33)34)14-6-9-19(35)17(12-14)31(38,39)40/h6-13,22-24H,3-5H2,1-2H3,(H,41,46)(H,42,44)(H,43,45)/t22?,23-,24+/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-ethoxypentanoylamino)-2,4-difluorophenyl]benzamide?

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(2-ethoxypentanoylamino)-2,4-difluorophenyl]benzamide has a molecular weight of 724.91 g/mol, XLogP of 8.70, 11 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-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(2-ethoxypentanoylamino)-2,4-difluorophenyl]benzamide is sourced from PubChem (CID 140859720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).