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

C29H22Cl3F6N3O4 — CID 134418982

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

2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(2-ethoxypropanoylamino)-2,4-difluorophenyl]benzamide (PubChem CID 134418982) has the molecular formula C29H22Cl3F6N3O4 and a molecular weight of 696.86 g/mol. Its IUPAC name is 2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(2-ethoxypropanoylamino)-2,4-difluorophenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(2-ethoxypropanoylamino)-2,4-difluorophenyl]benzamide
• PubChem CID: 134418982
• Molecular Formula: C29H22Cl3F6N3O4
• Molecular Weight: 696.86 g/mol
• Exact Mass: 695.06
• IUPAC Name: 2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(2-ethoxypropanoylamino)-2,4-difluorophenyl]benzamide
• SMILES: CCOC(C)C(=O)Nc1c(F)ccc(NC(=O)c2cc(NC(=O)C3[C@H](c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C29H22Cl3F6N3O4/c1-3-45-12(2)25(42)41-24-19(34)8-9-20(23(24)35)40-26(43)15-11-14(5-6-17(15)30)39-27(44)22-21(28(22,31)32)13-4-7-18(33)16(10-13)29(36,37)38/h4-12,21-22H,3H2,1-2H3,(H,39,44)(H,40,43)(H,41,42)/t12?,21-,22?/m0/s1
• InChIKey: KSCUTUQCMCVRSB-BOTIITJXSA-N
• XLogP: 7.92
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.86
LogP ≤ 5	7.92
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-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(2-ethoxypropanoylamino)-2,4-difluorophenyl]benzamide?

The IUPAC name of 2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(2-ethoxypropanoylamino)-2,4-difluorophenyl]benzamide (CID 134418982) is 2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(2-ethoxypropanoylamino)-2,4-difluorophenyl]benzamide.

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

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

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

The InChIKey is KSCUTUQCMCVRSB-BOTIITJXSA-N. The full InChI is InChI=1S/C29H22Cl3F6N3O4/c1-3-45-12(2)25(42)41-24-19(34)8-9-20(23(24)35)40-26(43)15-11-14(5-6-17(15)30)39-27(44)22-21(28(22,31)32)13-4-7-18(33)16(10-13)29(36,37)38/h4-12,21-22H,3H2,1-2H3,(H,39,44)(H,40,43)(H,41,42)/t12?,21-,22?/m0/s1.

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

2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(2-ethoxypropanoylamino)-2,4-difluorophenyl]benzamide has a molecular weight of 696.86 g/mol, XLogP of 7.92, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(2-ethoxypropanoylamino)-2,4-difluorophenyl]benzamide is sourced from PubChem (CID 134418982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).