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

C28H18Cl3F6N3O4 — CID 134418198

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

N-[3-[[2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxetane-2-carboxamide (PubChem CID 134418198) has the molecular formula C28H18Cl3F6N3O4 and a molecular weight of 680.82 g/mol. Its IUPAC name is N-[3-[[2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxetane-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxetane-2-carboxamide
• PubChem CID: 134418198
• Molecular Formula: C28H18Cl3F6N3O4
• Molecular Weight: 680.82 g/mol
• Exact Mass: 679.03
• IUPAC Name: N-[3-[[2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxetane-2-carboxamide
• SMILES: O=C(Nc1ccc(F)c(NC(=O)C2CCO2)c1F)c1cc(NC(=O)C2[C@H](c3ccc(F)c(C(F)(F)F)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C28H18Cl3F6N3O4/c29-15-3-2-12(38-26(43)21-20(27(21,30)31)11-1-4-16(32)14(9-11)28(35,36)37)10-13(15)24(41)39-18-6-5-17(33)23(22(18)34)40-25(42)19-7-8-44-19/h1-6,9-10,19-21H,7-8H2,(H,38,43)(H,39,41)(H,40,42)/t19?,20-,21?/m0/s1
• InChIKey: WHIHCJKGSOMHOT-KBWCOIMZSA-N
• XLogP: 7.28
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.82
LogP ≤ 5	7.28
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 N-[3-[[2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxetane-2-carboxamide?

The IUPAC name of N-[3-[[2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxetane-2-carboxamide (CID 134418198) is N-[3-[[2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxetane-2-carboxamide.

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

The canonical SMILES for N-[3-[[2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxetane-2-carboxamide is O=C(Nc1ccc(F)c(NC(=O)C2CCO2)c1F)c1cc(NC(=O)C2[C@H](c3ccc(F)c(C(F)(F)F)c3)C2(Cl)Cl)ccc1Cl.

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

The InChIKey is WHIHCJKGSOMHOT-KBWCOIMZSA-N. The full InChI is InChI=1S/C28H18Cl3F6N3O4/c29-15-3-2-12(38-26(43)21-20(27(21,30)31)11-1-4-16(32)14(9-11)28(35,36)37)10-13(15)24(41)39-18-6-5-17(33)23(22(18)34)40-25(42)19-7-8-44-19/h1-6,9-10,19-21H,7-8H2,(H,38,43)(H,39,41)(H,40,42)/t19?,20-,21?/m0/s1.

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

N-[3-[[2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxetane-2-carboxamide has a molecular weight of 680.82 g/mol, XLogP of 7.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxetane-2-carboxamide is sourced from PubChem (CID 134418198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).