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

C29H28F4N4O2 — CID 153468956

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

2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[[(5R)-2-imino-5-methyl-1,3-oxazolidin-3-yl]methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide (PubChem CID 153468956) has the molecular formula C29H28F4N4O2 and a molecular weight of 540.56 g/mol. Its IUPAC name is 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[[(5R)-2-imino-5-methyl-1,3-oxazolidin-3-yl]methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[[(5R)-2-imino-5-methyl-1,3-oxazolidin-3-yl]methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
• PubChem CID: 153468956
• Molecular Formula: C29H28F4N4O2
• Molecular Weight: 540.56 g/mol
• Exact Mass: 540.21
• IUPAC Name: 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[[(5R)-2-imino-5-methyl-1,3-oxazolidin-3-yl]methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
• SMILES: [H]/N=C1\O[C@H](C)CN1Cc1cc(-c2cccnc2C(F)(F)F)cc(C(N)=O)c1[C@H](c1ccc(F)c(C)c1)C1CC1
• InChI: InChI=1S/C29H28F4N4O2/c1-15-10-18(7-8-23(15)30)24(17-5-6-17)25-20(14-37-13-16(2)39-28(37)35)11-19(12-22(25)27(34)38)21-4-3-9-36-26(21)29(31,32)33/h3-4,7-12,16-17,24,35H,5-6,13-14H2,1-2H3,(H2,34,38)/b35-28-/t16-,24+/m1/s1
• InChIKey: QBJWHERCFIHXOP-VSKPFSHXSA-N
• XLogP: 6.01
• TPSA: 92.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.56
LogP ≤ 5	6.01
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 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[[(5R)-2-imino-5-methyl-1,3-oxazolidin-3-yl]methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?

The IUPAC name of 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[[(5R)-2-imino-5-methyl-1,3-oxazolidin-3-yl]methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide (CID 153468956) is 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[[(5R)-2-imino-5-methyl-1,3-oxazolidin-3-yl]methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide.

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

The canonical SMILES for 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[[(5R)-2-imino-5-methyl-1,3-oxazolidin-3-yl]methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide is [H]/N=C1\O[C@H](C)CN1Cc1cc(-c2cccnc2C(F)(F)F)cc(C(N)=O)c1[C@H](c1ccc(F)c(C)c1)C1CC1.

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

The InChIKey is QBJWHERCFIHXOP-VSKPFSHXSA-N. The full InChI is InChI=1S/C29H28F4N4O2/c1-15-10-18(7-8-23(15)30)24(17-5-6-17)25-20(14-37-13-16(2)39-28(37)35)11-19(12-22(25)27(34)38)21-4-3-9-36-26(21)29(31,32)33/h3-4,7-12,16-17,24,35H,5-6,13-14H2,1-2H3,(H2,34,38)/b35-28-/t16-,24+/m1/s1.

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

2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[[(5R)-2-imino-5-methyl-1,3-oxazolidin-3-yl]methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide has a molecular weight of 540.56 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[[(5R)-2-imino-5-methyl-1,3-oxazolidin-3-yl]methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 153468956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).