(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[3-(1-fluorocyclopropyl)-3-oxopropyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C26H26F5NO6S — CID 149390020

About (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[3-(1-fluorocyclopropyl)-3-oxopropyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[3-(1-fluorocyclopropyl)-3-oxopropyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 149390020) has the molecular formula C26H26F5NO6S and a molecular weight of 575.55 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[3-(1-fluorocyclopropyl)-3-oxopropyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[3-(1-fluorocyclopropyl)-3-oxopropyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• PubChem CID: 149390020
• Molecular Formula: C26H26F5NO6S
• Molecular Weight: 575.55 g/mol
• Exact Mass: 575.14
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[3-(1-fluorocyclopropyl)-3-oxopropyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• SMILES: CC(C)(OC(=O)Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@H](CCC(=O)C1(F)CC1)O2)C(F)(F)F
• InChI: InChI=1S/C26H26F5NO6S/c1-24(2,26(29,30)31)38-23(34)14-16-3-9-21-20(13-16)32(39(35,36)19-7-4-17(27)5-8-19)15-18(37-21)6-10-22(33)25(28)11-12-25/h3-5,7-9,13,18H,6,10-12,14-15H2,1-2H3/t18-/m0/s1
• InChIKey: YNIKCFAMZUWRAR-SFHVURJKSA-N
• XLogP: 5.06
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[3-(1-fluorocyclopropyl)-3-oxopropyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[3-(1-fluorocyclopropyl)-3-oxopropyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 149390020) is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[3-(1-fluorocyclopropyl)-3-oxopropyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[3-(1-fluorocyclopropyl)-3-oxopropyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[3-(1-fluorocyclopropyl)-3-oxopropyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CC(C)(OC(=O)Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@H](CCC(=O)C1(F)CC1)O2)C(F)(F)F.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[3-(1-fluorocyclopropyl)-3-oxopropyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The InChIKey is YNIKCFAMZUWRAR-SFHVURJKSA-N. The full InChI is InChI=1S/C26H26F5NO6S/c1-24(2,26(29,30)31)38-23(34)14-16-3-9-21-20(13-16)32(39(35,36)19-7-4-17(27)5-8-19)15-18(37-21)6-10-22(33)25(28)11-12-25/h3-5,7-9,13,18H,6,10-12,14-15H2,1-2H3/t18-/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[3-(1-fluorocyclopropyl)-3-oxopropyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[3-(1-fluorocyclopropyl)-3-oxopropyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 575.55 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[3-(1-fluorocyclopropyl)-3-oxopropyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 149390020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).