N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-1-azaspiro[5.7]tridecan-3-yl]benzamide

C35H44F4N4O2 — CID 146488117

About N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-1-azaspiro[5.7]tridecan-3-yl]benzamide

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-1-azaspiro[5.7]tridecan-3-yl]benzamide (PubChem CID 146488117) has the molecular formula C35H44F4N4O2 and a molecular weight of 628.76 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-1-azaspiro[5.7]tridecan-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-1-azaspiro[5.7]tridecan-3-yl]benzamide
• PubChem CID: 146488117
• Molecular Formula: C35H44F4N4O2
• Molecular Weight: 628.76 g/mol
• Exact Mass: 628.34
• IUPAC Name: N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-1-azaspiro[5.7]tridecan-3-yl]benzamide
• SMILES: [H]/N=C1\OCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(C2CCC3(CCCCCCC3)NC2C(F)(F)F)c1
• InChI: InChI=1S/C35H44F4N4O2/c1-22-17-25(9-10-29(22)36)30(24-7-8-24)41-32(44)27-19-23(21-43-15-16-45-33(43)40)18-26(20-27)28-11-14-34(42-31(28)35(37,38)39)12-5-3-2-4-6-13-34/h9-10,17-20,24,28,30-31,40,42H,2-8,11-16,21H2,1H3,(H,41,44)/b40-33-/t28?,30-,31?/m0/s1
• InChIKey: JLFVPKWLEKKOHC-SSFQVGSCSA-N
• XLogP: 7.66
• TPSA: 77.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.76
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
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-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-1-azaspiro[5.7]tridecan-3-yl]benzamide?

The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-1-azaspiro[5.7]tridecan-3-yl]benzamide (CID 146488117) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-1-azaspiro[5.7]tridecan-3-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-[2-(trifluoromethyl)-1-azaspiro[5.7]tridecan-3-yl]benzamide?

The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-1-azaspiro[5.7]tridecan-3-yl]benzamide is [H]/N=C1\OCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(C2CCC3(CCCCCCC3)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-[2-(trifluoromethyl)-1-azaspiro[5.7]tridecan-3-yl]benzamide?

The InChIKey is JLFVPKWLEKKOHC-SSFQVGSCSA-N. The full InChI is InChI=1S/C35H44F4N4O2/c1-22-17-25(9-10-29(22)36)30(24-7-8-24)41-32(44)27-19-23(21-43-15-16-45-33(43)40)18-26(20-27)28-11-14-34(42-31(28)35(37,38)39)12-5-3-2-4-6-13-34/h9-10,17-20,24,28,30-31,40,42H,2-8,11-16,21H2,1H3,(H,41,44)/b40-33-/t28?,30-,31?/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-[2-(trifluoromethyl)-1-azaspiro[5.7]tridecan-3-yl]benzamide?

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-1-azaspiro[5.7]tridecan-3-yl]benzamide has a molecular weight of 628.76 g/mol, XLogP of 7.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 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-[2-(trifluoromethyl)-1-azaspiro[5.7]tridecan-3-yl]benzamide is sourced from PubChem (CID 146488117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).