N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide

C29H25F4N3O3 — CID 146456018

About N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide (PubChem CID 146456018) has the molecular formula C29H25F4N3O3 and a molecular weight of 539.53 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide
• PubChem CID: 146456018
• Molecular Formula: C29H25F4N3O3
• Molecular Weight: 539.53 g/mol
• Exact Mass: 539.18
• IUPAC Name: N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide
• SMILES: [H]/N=c1\occn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2ccc(F)cc2OC(F)F)c1
• InChI: InChI=1S/C29H25F4N3O3/c1-16-10-19(4-7-24(16)31)26(18-2-3-18)35-27(37)21-12-17(15-36-8-9-38-29(36)34)11-20(13-21)23-6-5-22(30)14-25(23)39-28(32)33/h4-14,18,26,28,34H,2-3,15H2,1H3,(H,35,37)/b34-29-/t26-/m0/s1
• InChIKey: UJSYVEZBFLFOKK-SWVSEWRPSA-N
• XLogP: 6.34
• TPSA: 80.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.53
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide?

The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide (CID 146456018) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide.

What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide?

The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide is [H]/N=c1\occn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2ccc(F)cc2OC(F)F)c1.

What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide?

The InChIKey is UJSYVEZBFLFOKK-SWVSEWRPSA-N. The full InChI is InChI=1S/C29H25F4N3O3/c1-16-10-19(4-7-24(16)31)26(18-2-3-18)35-27(37)21-12-17(15-36-8-9-38-29(36)34)11-20(13-21)23-6-5-22(30)14-25(23)39-28(32)33/h4-14,18,26,28,34H,2-3,15H2,1H3,(H,35,37)/b34-29-/t26-/m0/s1.

What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide?

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide has a molecular weight of 539.53 g/mol, XLogP of 6.34, 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-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide is sourced from PubChem (CID 146456018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).