[2-[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]anilino]-2-oxoethyl]carbamic acid

C22H18F6N4O5 — CID 126600262

About [2-[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]anilino]-2-oxoethyl]carbamic acid

[2-[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]anilino]-2-oxoethyl]carbamic acid (PubChem CID 126600262) has the molecular formula C22H18F6N4O5 and a molecular weight of 532.40 g/mol. Its IUPAC name is [2-[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]anilino]-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]anilino]-2-oxoethyl]carbamic acid
• PubChem CID: 126600262
• Molecular Formula: C22H18F6N4O5
• Molecular Weight: 532.40 g/mol
• Exact Mass: 532.12
• IUPAC Name: [2-[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]anilino]-2-oxoethyl]carbamic acid
• SMILES: N#Cc1ccc(N2C[C@@H](COc3ccc(NC(=O)CNC(=O)O)cc3)O[C@@H]2C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C22H18F6N4O5/c23-21(24,25)17-7-14(4-1-12(17)8-29)32-10-16(37-19(32)22(26,27)28)11-36-15-5-2-13(3-6-15)31-18(33)9-30-20(34)35/h1-7,16,19,30H,9-11H2,(H,31,33)(H,34,35)/t16-,19+/m0/s1
• InChIKey: APZWUUQFXHPHHX-QFBILLFUSA-N
• XLogP: 3.96
• TPSA: 123.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.40
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]anilino]-2-oxoethyl]carbamic acid?

The IUPAC name of [2-[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]anilino]-2-oxoethyl]carbamic acid (CID 126600262) is [2-[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]anilino]-2-oxoethyl]carbamic acid.

What is the SMILES notation for [2-[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]anilino]-2-oxoethyl]carbamic acid?

The canonical SMILES for [2-[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]anilino]-2-oxoethyl]carbamic acid is N#Cc1ccc(N2C[C@@H](COc3ccc(NC(=O)CNC(=O)O)cc3)O[C@@H]2C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of [2-[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]anilino]-2-oxoethyl]carbamic acid?

The InChIKey is APZWUUQFXHPHHX-QFBILLFUSA-N. The full InChI is InChI=1S/C22H18F6N4O5/c23-21(24,25)17-7-14(4-1-12(17)8-29)32-10-16(37-19(32)22(26,27)28)11-36-15-5-2-13(3-6-15)31-18(33)9-30-20(34)35/h1-7,16,19,30H,9-11H2,(H,31,33)(H,34,35)/t16-,19+/m0/s1.

What are the key properties of [2-[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]anilino]-2-oxoethyl]carbamic acid?

[2-[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]anilino]-2-oxoethyl]carbamic acid has a molecular weight of 532.40 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]anilino]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 126600262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).