3-(2-chloro-4-fluorophenyl)-N-[(S)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide

C27H23Cl2F2N3O2 — CID 146456114

About 3-(2-chloro-4-fluorophenyl)-N-[(S)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide

3-(2-chloro-4-fluorophenyl)-N-[(S)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide (PubChem CID 146456114) has the molecular formula C27H23Cl2F2N3O2 and a molecular weight of 530.40 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-N-[(S)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-chloro-4-fluorophenyl)-N-[(S)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide
• PubChem CID: 146456114
• Molecular Formula: C27H23Cl2F2N3O2
• Molecular Weight: 530.40 g/mol
• Exact Mass: 529.11
• IUPAC Name: 3-(2-chloro-4-fluorophenyl)-N-[(S)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide
• SMILES: [H]/N=C1\OCCN1Cc1cc(C(=O)N[C@H](c2ccc(Cl)c(F)c2)C2CC2)cc(-c2ccc(F)cc2Cl)c1
• InChI: InChI=1S/C27H23Cl2F2N3O2/c28-22-6-3-17(12-24(22)31)25(16-1-2-16)33-26(35)19-10-15(14-34-7-8-36-27(34)32)9-18(11-19)21-5-4-20(30)13-23(21)29/h3-6,9-13,16,25,32H,1-2,7-8,14H2,(H,33,35)/b32-27-/t25-/m0/s1
• InChIKey: FPKKFSITUYTLIG-MXGAWYIUSA-N
• XLogP: 6.59
• TPSA: 65.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.40
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(2-chloro-4-fluorophenyl)-N-[(S)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide (CID 146456114) is 3-(2-chloro-4-fluorophenyl)-N-[(S)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide.

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

The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-N-[(S)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide is [H]/N=C1\OCCN1Cc1cc(C(=O)N[C@H](c2ccc(Cl)c(F)c2)C2CC2)cc(-c2ccc(F)cc2Cl)c1.

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

The InChIKey is FPKKFSITUYTLIG-MXGAWYIUSA-N. The full InChI is InChI=1S/C27H23Cl2F2N3O2/c28-22-6-3-17(12-24(22)31)25(16-1-2-16)33-26(35)19-10-15(14-34-7-8-36-27(34)32)9-18(11-19)21-5-4-20(30)13-23(21)29/h3-6,9-13,16,25,32H,1-2,7-8,14H2,(H,33,35)/b32-27-/t25-/m0/s1.

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

3-(2-chloro-4-fluorophenyl)-N-[(S)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide has a molecular weight of 530.40 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-4-fluorophenyl)-N-[(S)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide is sourced from PubChem (CID 146456114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).