N-[cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide

C28H24Cl2F3N3O3 — CID 146456134

About N-[cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide

N-[cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide (PubChem CID 146456134) has the molecular formula C28H24Cl2F3N3O3 and a molecular weight of 578.42 g/mol. Its IUPAC name is N-[cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide
• PubChem CID: 146456134
• Molecular Formula: C28H24Cl2F3N3O3
• Molecular Weight: 578.42 g/mol
• Exact Mass: 577.11
• IUPAC Name: N-[cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide
• SMILES: [H]/N=C1\OCCN1Cc1cc(C(=O)NC(c2ccc(Cl)c(Cl)c2)C2CC2)cc(-c2ccc(F)cc2OC(F)F)c1
• InChI: InChI=1S/C28H24Cl2F3N3O3/c29-22-6-3-17(12-23(22)30)25(16-1-2-16)35-26(37)19-10-15(14-36-7-8-38-28(36)34)9-18(11-19)21-5-4-20(31)13-24(21)39-27(32)33/h3-6,9-13,16,25,27,34H,1-2,7-8,14H2,(H,35,37)/b34-28-
• InChIKey: ODCAPKBRAXBICC-BFYITVNDSA-N
• XLogP: 7.05
• TPSA: 74.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.42
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide?

The IUPAC name of N-[cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide (CID 146456134) is N-[cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide.

What is the SMILES notation for N-[cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide?

The canonical SMILES for N-[cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide is [H]/N=C1\OCCN1Cc1cc(C(=O)NC(c2ccc(Cl)c(Cl)c2)C2CC2)cc(-c2ccc(F)cc2OC(F)F)c1.

What is the InChIKey of N-[cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide?

The InChIKey is ODCAPKBRAXBICC-BFYITVNDSA-N. The full InChI is InChI=1S/C28H24Cl2F3N3O3/c29-22-6-3-17(12-23(22)30)25(16-1-2-16)35-26(37)19-10-15(14-36-7-8-38-28(36)34)9-18(11-19)21-5-4-20(31)13-24(21)39-27(32)33/h3-6,9-13,16,25,27,34H,1-2,7-8,14H2,(H,35,37)/b34-28-.

What are the key properties of N-[cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide?

N-[cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide has a molecular weight of 578.42 g/mol, XLogP of 7.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide is sourced from PubChem (CID 146456134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).