[1-(trifluoromethyl)cyclopropyl]methyl N-[(2S)-2-(acetamidomethyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C23H22F5N3O6S — CID 122627497

About [1-(trifluoromethyl)cyclopropyl]methyl N-[(2S)-2-(acetamidomethyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

[1-(trifluoromethyl)cyclopropyl]methyl N-[(2S)-2-(acetamidomethyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 122627497) has the molecular formula C23H22F5N3O6S and a molecular weight of 563.50 g/mol. Its IUPAC name is [1-(trifluoromethyl)cyclopropyl]methyl N-[(2S)-2-(acetamidomethyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: [1-(trifluoromethyl)cyclopropyl]methyl N-[(2S)-2-(acetamidomethyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 122627497
• Molecular Formula: C23H22F5N3O6S
• Molecular Weight: 563.50 g/mol
• Exact Mass: 563.11
• IUPAC Name: [1-(trifluoromethyl)cyclopropyl]methyl N-[(2S)-2-(acetamidomethyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(=O)NC[C@H]1CN(S(=O)(=O)c2ccc(F)c(F)c2)c2cc(NC(=O)OCC3(C(F)(F)F)CC3)ccc2O1
• InChI: InChI=1S/C23H22F5N3O6S/c1-13(32)29-10-15-11-31(38(34,35)16-3-4-17(24)18(25)9-16)19-8-14(2-5-20(19)37-15)30-21(33)36-12-22(6-7-22)23(26,27)28/h2-5,8-9,15H,6-7,10-12H2,1H3,(H,29,32)(H,30,33)/t15-/m0/s1
• InChIKey: RCTGRUYJQPDQTK-HNNXBMFYSA-N
• XLogP: 3.95
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.50
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-(trifluoromethyl)cyclopropyl]methyl N-[(2S)-2-(acetamidomethyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of [1-(trifluoromethyl)cyclopropyl]methyl N-[(2S)-2-(acetamidomethyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 122627497) is [1-(trifluoromethyl)cyclopropyl]methyl N-[(2S)-2-(acetamidomethyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for [1-(trifluoromethyl)cyclopropyl]methyl N-[(2S)-2-(acetamidomethyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for [1-(trifluoromethyl)cyclopropyl]methyl N-[(2S)-2-(acetamidomethyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)NC[C@H]1CN(S(=O)(=O)c2ccc(F)c(F)c2)c2cc(NC(=O)OCC3(C(F)(F)F)CC3)ccc2O1.

What is the InChIKey of [1-(trifluoromethyl)cyclopropyl]methyl N-[(2S)-2-(acetamidomethyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is RCTGRUYJQPDQTK-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22F5N3O6S/c1-13(32)29-10-15-11-31(38(34,35)16-3-4-17(24)18(25)9-16)19-8-14(2-5-20(19)37-15)30-21(33)36-12-22(6-7-22)23(26,27)28/h2-5,8-9,15H,6-7,10-12H2,1H3,(H,29,32)(H,30,33)/t15-/m0/s1.

What are the key properties of [1-(trifluoromethyl)cyclopropyl]methyl N-[(2S)-2-(acetamidomethyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

[1-(trifluoromethyl)cyclopropyl]methyl N-[(2S)-2-(acetamidomethyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 563.50 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(trifluoromethyl)cyclopropyl]methyl N-[(2S)-2-(acetamidomethyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 122627497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).