3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide

C31H33F4N5O2 — CID 146456136

About 3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide

3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide (PubChem CID 146456136) has the molecular formula C31H33F4N5O2 and a molecular weight of 583.63 g/mol. Its IUPAC name is 3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide
• PubChem CID: 146456136
• Molecular Formula: C31H33F4N5O2
• Molecular Weight: 583.63 g/mol
• Exact Mass: 583.26
• IUPAC Name: 3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide
• SMILES: [H]/N=C1\OCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cn(C3CCCC3)nc2C(F)(F)F)c1
• InChI: InChI=1S/C31H33F4N5O2/c1-18-12-21(8-9-26(18)32)27(20-6-7-20)37-29(41)23-14-19(16-39-10-11-42-30(39)36)13-22(15-23)25-17-40(24-4-2-3-5-24)38-28(25)31(33,34)35/h8-9,12-15,17,20,24,27,36H,2-7,10-11,16H2,1H3,(H,37,41)/b36-30-/t27-/m0/s1
• InChIKey: WVQYTCZRTKWTFF-VMQZSWSVSA-N
• XLogP: 6.78
• TPSA: 83.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.63
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide?

The IUPAC name of 3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide (CID 146456136) is 3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide.

What is the SMILES notation for 3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide?

The canonical SMILES for 3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide is [H]/N=C1\OCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cn(C3CCCC3)nc2C(F)(F)F)c1.

What is the InChIKey of 3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide?

The InChIKey is WVQYTCZRTKWTFF-VMQZSWSVSA-N. The full InChI is InChI=1S/C31H33F4N5O2/c1-18-12-21(8-9-26(18)32)27(20-6-7-20)37-29(41)23-14-19(16-39-10-11-42-30(39)36)13-22(15-23)25-17-40(24-4-2-3-5-24)38-28(25)31(33,34)35/h8-9,12-15,17,20,24,27,36H,2-7,10-11,16H2,1H3,(H,37,41)/b36-30-/t27-/m0/s1.

What are the key properties of 3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide?

3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide has a molecular weight of 583.63 g/mol, XLogP of 6.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide is sourced from PubChem (CID 146456136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).