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

C28H25F3N4O3 — CID 146455803

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

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-3-pyridinyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide (PubChem CID 146455803) has the molecular formula C28H25F3N4O3 and a molecular weight of 522.53 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-3-pyridinyl]-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)-3-pyridinyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide
• PubChem CID: 146455803
• Molecular Formula: C28H25F3N4O3
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.19
• IUPAC Name: N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-3-pyridinyl]-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(-c2cccnc2OC(F)F)c1
• InChI: InChI=1S/C28H25F3N4O3/c1-16-11-19(6-7-23(16)29)24(18-4-5-18)34-25(36)21-13-17(15-35-9-10-37-28(35)32)12-20(14-21)22-3-2-8-33-26(22)38-27(30)31/h2-3,6-14,18,24,27,32H,4-5,15H2,1H3,(H,34,36)/b32-28-/t24-/m0/s1
• InChIKey: QLYVRBCTRZJMLI-KOHVVVGESA-N
• XLogP: 5.60
• TPSA: 93.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-3-pyridinyl]-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)-3-pyridinyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide (CID 146455803) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-3-pyridinyl]-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)-3-pyridinyl]-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)-3-pyridinyl]-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(-c2cccnc2OC(F)F)c1.

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

The InChIKey is QLYVRBCTRZJMLI-KOHVVVGESA-N. The full InChI is InChI=1S/C28H25F3N4O3/c1-16-11-19(6-7-23(16)29)24(18-4-5-18)34-25(36)21-13-17(15-35-9-10-37-28(35)32)12-20(14-21)22-3-2-8-33-26(22)38-27(30)31/h2-3,6-14,18,24,27,32H,4-5,15H2,1H3,(H,34,36)/b32-28-/t24-/m0/s1.

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

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-3-pyridinyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide has a molecular weight of 522.53 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-3-pyridinyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide is sourced from PubChem (CID 146455803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).