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

C29H21Cl3F5N3O4 — CID 140860382

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

N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxolane-2-carboxamide (PubChem CID 140860382) has the molecular formula C29H21Cl3F5N3O4 and a molecular weight of 676.85 g/mol. Its IUPAC name is N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxolane-2-carboxamide
• PubChem CID: 140860382
• Molecular Formula: C29H21Cl3F5N3O4
• Molecular Weight: 676.85 g/mol
• Exact Mass: 675.05
• IUPAC Name: N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxolane-2-carboxamide
• SMILES: O=C(Nc1ccc(F)c(NC(=O)C2CCCO2)c1F)c1cc(NC(=O)[C@H]2[C@H](c3cccc(C(F)(F)F)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C29H21Cl3F5N3O4/c30-17-7-6-15(38-27(43)22-21(28(22,31)32)13-3-1-4-14(11-13)29(35,36)37)12-16(17)25(41)39-19-9-8-18(33)24(23(19)34)40-26(42)20-5-2-10-44-20/h1,3-4,6-9,11-12,20-22H,2,5,10H2,(H,38,43)(H,39,41)(H,40,42)/t20?,21-,22+/m0/s1
• InChIKey: LMZRVVYEFJVXAP-JTGIGXABSA-N
• XLogP: 7.53
• 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	676.85
LogP ≤ 5	7.53
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-[[(1R,3R)-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxolane-2-carboxamide?

The IUPAC name of N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxolane-2-carboxamide (CID 140860382) is N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxolane-2-carboxamide.

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

The canonical SMILES for N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxolane-2-carboxamide is O=C(Nc1ccc(F)c(NC(=O)C2CCCO2)c1F)c1cc(NC(=O)[C@H]2[C@H](c3cccc(C(F)(F)F)c3)C2(Cl)Cl)ccc1Cl.

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

The InChIKey is LMZRVVYEFJVXAP-JTGIGXABSA-N. The full InChI is InChI=1S/C29H21Cl3F5N3O4/c30-17-7-6-15(38-27(43)22-21(28(22,31)32)13-3-1-4-14(11-13)29(35,36)37)12-16(17)25(41)39-19-9-8-18(33)24(23(19)34)40-26(42)20-5-2-10-44-20/h1,3-4,6-9,11-12,20-22H,2,5,10H2,(H,38,43)(H,39,41)(H,40,42)/t20?,21-,22+/m0/s1.

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

N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxolane-2-carboxamide has a molecular weight of 676.85 g/mol, XLogP of 7.53, 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-[[(1R,3R)-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]oxolane-2-carboxamide is sourced from PubChem (CID 140860382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).