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

C30H33F4N5O2 — CID 146456151

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

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146456151) has the molecular formula C30H33F4N5O2 and a molecular weight of 571.62 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]benzamide
• PubChem CID: 146456151
• Molecular Formula: C30H33F4N5O2
• Molecular Weight: 571.62 g/mol
• Exact Mass: 571.26
• IUPAC Name: N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]benzamide
• SMILES: [H]/N=C1\OCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cn(CC(C)C)nc2C(F)(F)F)c1
• InChI: InChI=1S/C30H33F4N5O2/c1-17(2)14-39-16-24(27(37-39)30(32,33)34)22-11-19(15-38-8-9-41-29(38)35)12-23(13-22)28(40)36-26(20-4-5-20)21-6-7-25(31)18(3)10-21/h6-7,10-13,16-17,20,26,35H,4-5,8-9,14-15H2,1-3H3,(H,36,40)/b35-29-/t26-/m0/s1
• InChIKey: QHERLUOFQGCXST-RTYGSAEKSA-N
• XLogP: 6.32
• TPSA: 83.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.62
LogP ≤ 5	6.32
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 N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]benzamide?

The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146456151) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

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

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

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

The InChIKey is QHERLUOFQGCXST-RTYGSAEKSA-N. The full InChI is InChI=1S/C30H33F4N5O2/c1-17(2)14-39-16-24(27(37-39)30(32,33)34)22-11-19(15-38-8-9-41-29(38)35)12-23(13-22)28(40)36-26(20-4-5-20)21-6-7-25(31)18(3)10-21/h6-7,10-13,16-17,20,26,35H,4-5,8-9,14-15H2,1-3H3,(H,36,40)/b35-29-/t26-/m0/s1.

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

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 571.62 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146456151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).