5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1R)-1-(2,4-difluorophenyl)-2-methylsulfonylethyl]-1,3-oxazole-4-carboxamide

C26H27F4N3O6S — CID 118475918

About 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1R)-1-(2,4-difluorophenyl)-2-methylsulfonylethyl]-1,3-oxazole-4-carboxamide

5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1R)-1-(2,4-difluorophenyl)-2-methylsulfonylethyl]-1,3-oxazole-4-carboxamide (PubChem CID 118475918) has the molecular formula C26H27F4N3O6S and a molecular weight of 585.58 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1R)-1-(2,4-difluorophenyl)-2-methylsulfonylethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1R)-1-(2,4-difluorophenyl)-2-methylsulfonylethyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 118475918
• Molecular Formula: C26H27F4N3O6S
• Molecular Weight: 585.58 g/mol
• Exact Mass: 585.16
• IUPAC Name: 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1R)-1-(2,4-difluorophenyl)-2-methylsulfonylethyl]-1,3-oxazole-4-carboxamide
• SMILES: C[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N[C@@H](CS(C)(=O)=O)c1ccc(F)cc1F
• InChI: InChI=1S/C26H27F4N3O6S/c1-13(31)23-22(24(34)32-19(12-40(2,35)36)17-7-6-16(27)10-18(17)28)33-25(39-23)15-5-8-20(38-26(29)30)21(9-15)37-11-14-3-4-14/h5-10,13-14,19,26H,3-4,11-12,31H2,1-2H3,(H,32,34)/t13-,19-/m0/s1
• InChIKey: PLDRLOUMACFXDG-DJJJIMSYSA-N
• XLogP: 4.55
• TPSA: 133.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.58
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1R)-1-(2,4-difluorophenyl)-2-methylsulfonylethyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1R)-1-(2,4-difluorophenyl)-2-methylsulfonylethyl]-1,3-oxazole-4-carboxamide (CID 118475918) is 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1R)-1-(2,4-difluorophenyl)-2-methylsulfonylethyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1R)-1-(2,4-difluorophenyl)-2-methylsulfonylethyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1R)-1-(2,4-difluorophenyl)-2-methylsulfonylethyl]-1,3-oxazole-4-carboxamide is C[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N[C@@H](CS(C)(=O)=O)c1ccc(F)cc1F.

What is the InChIKey of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1R)-1-(2,4-difluorophenyl)-2-methylsulfonylethyl]-1,3-oxazole-4-carboxamide?

The InChIKey is PLDRLOUMACFXDG-DJJJIMSYSA-N. The full InChI is InChI=1S/C26H27F4N3O6S/c1-13(31)23-22(24(34)32-19(12-40(2,35)36)17-7-6-16(27)10-18(17)28)33-25(39-23)15-5-8-20(38-26(29)30)21(9-15)37-11-14-3-4-14/h5-10,13-14,19,26H,3-4,11-12,31H2,1-2H3,(H,32,34)/t13-,19-/m0/s1.

What are the key properties of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1R)-1-(2,4-difluorophenyl)-2-methylsulfonylethyl]-1,3-oxazole-4-carboxamide?

5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1R)-1-(2,4-difluorophenyl)-2-methylsulfonylethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 585.58 g/mol, XLogP of 4.55, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(1R)-1-(2,4-difluorophenyl)-2-methylsulfonylethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 118475918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).