(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3-hydroxyazetidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C23H25F4N3O6S — CID 118187509

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3-hydroxyazetidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3-hydroxyazetidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118187509) has the molecular formula C23H25F4N3O6S and a molecular weight of 547.53 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3-hydroxyazetidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3-hydroxyazetidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118187509
• Molecular Formula: C23H25F4N3O6S
• Molecular Weight: 547.53 g/mol
• Exact Mass: 547.14
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3-hydroxyazetidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@H](CN1CC(O)C1)O2)C(F)(F)F
• InChI: InChI=1S/C23H25F4N3O6S/c1-22(2,23(25,26)27)36-21(32)28-15-5-8-20-19(9-15)30(13-17(35-20)12-29-10-16(31)11-29)37(33,34)18-6-3-14(24)4-7-18/h3-9,16-17,31H,10-13H2,1-2H3,(H,28,32)/t17-/m0/s1
• InChIKey: HPDCUBKOWYUHMS-KRWDZBQOSA-N
• XLogP: 3.35
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.53
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3-hydroxyazetidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3-hydroxyazetidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118187509) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3-hydroxyazetidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3-hydroxyazetidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3-hydroxyazetidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@H](CN1CC(O)C1)O2)C(F)(F)F.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3-hydroxyazetidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is HPDCUBKOWYUHMS-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25F4N3O6S/c1-22(2,23(25,26)27)36-21(32)28-15-5-8-20-19(9-15)30(13-17(35-20)12-29-10-16(31)11-29)37(33,34)18-6-3-14(24)4-7-18/h3-9,16-17,31H,10-13H2,1-2H3,(H,28,32)/t17-/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3-hydroxyazetidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3-hydroxyazetidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 547.53 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3-hydroxyazetidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118187509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).