N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide

C28H15Cl3F6N4O4 — CID 140859938

About N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide

N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide (PubChem CID 140859938) has the molecular formula C28H15Cl3F6N4O4 and a molecular weight of 691.80 g/mol. Its IUPAC name is N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide
• PubChem CID: 140859938
• Molecular Formula: C28H15Cl3F6N4O4
• Molecular Weight: 691.80 g/mol
• Exact Mass: 690.01
• IUPAC Name: N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide
• SMILES: O=C(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)c1ccno1
• InChI: InChI=1S/C28H15Cl3F6N4O4/c29-15-3-2-12(39-26(44)21-20(27(21,30)31)11-1-4-16(32)14(9-11)28(35,36)37)10-13(15)24(42)40-18-6-5-17(33)23(22(18)34)41-25(43)19-7-8-38-45-19/h1-10,20-21H,(H,39,44)(H,40,42)(H,41,43)/t20-,21+/m0/s1
• InChIKey: PGJUGTOADFYXID-LEWJYISDSA-N
• XLogP: 7.79
• TPSA: 113.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.80
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide (CID 140859938) is N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide is O=C(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)c1ccno1.

What is the InChIKey of N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide?

The InChIKey is PGJUGTOADFYXID-LEWJYISDSA-N. The full InChI is InChI=1S/C28H15Cl3F6N4O4/c29-15-3-2-12(39-26(44)21-20(27(21,30)31)11-1-4-16(32)14(9-11)28(35,36)37)10-13(15)24(42)40-18-6-5-17(33)23(22(18)34)41-25(43)19-7-8-38-45-19/h1-10,20-21H,(H,39,44)(H,40,42)(H,41,43)/t20-,21+/m0/s1.

What are the key properties of N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide?

N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide has a molecular weight of 691.80 g/mol, XLogP of 7.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 140859938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).