trans-tert-butyl (1R,2R)-2-[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylate

C29H26F5NO5S — CID 175607407

About trans-tert-butyl (1R,2R)-2-[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylate

trans-tert-butyl (1R,2R)-2-[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylate (PubChem CID 175607407) has the molecular formula C29H26F5NO5S and a molecular weight of 595.59 g/mol. Its IUPAC name is trans-tert-butyl (1R,2R)-2-[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-tert-butyl (1R,2R)-2-[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylate
• PubChem CID: 175607407
• Molecular Formula: C29H26F5NO5S
• Molecular Weight: 595.59 g/mol
• Exact Mass: 595.15
• IUPAC Name: trans-tert-butyl (1R,2R)-2-[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)[C@@H]1C[C@H]1C1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)ccc3F)ccc2O1
• InChI: InChI=1S/C29H26F5NO5S/c1-28(2,3)40-27(36)22-14-21(22)26-15-35(41(37,38)19-6-4-5-17(12-19)29(32,33)34)24-11-16(7-10-25(24)39-26)20-13-18(30)8-9-23(20)31/h4-13,21-22,26H,14-15H2,1-3H3/t21-,22-,26?/m1/s1
• InChIKey: MSLCSFYNHVZDAY-CYTNGZNCSA-N
• XLogP: 6.58
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.59
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1R,2R)-2-[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylate?

The IUPAC name of trans-tert-butyl (1R,2R)-2-[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylate (CID 175607407) is trans-tert-butyl (1R,2R)-2-[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylate.

What is the SMILES notation for trans-tert-butyl (1R,2R)-2-[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylate?

The canonical SMILES for trans-tert-butyl (1R,2R)-2-[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@H]1C1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)ccc3F)ccc2O1.

What is the InChIKey of trans-tert-butyl (1R,2R)-2-[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylate?

The InChIKey is MSLCSFYNHVZDAY-CYTNGZNCSA-N. The full InChI is InChI=1S/C29H26F5NO5S/c1-28(2,3)40-27(36)22-14-21(22)26-15-35(41(37,38)19-6-4-5-17(12-19)29(32,33)34)24-11-16(7-10-25(24)39-26)20-13-18(30)8-9-23(20)31/h4-13,21-22,26H,14-15H2,1-3H3/t21-,22-,26?/m1/s1.

What are the key properties of trans-tert-butyl (1R,2R)-2-[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylate?

trans-tert-butyl (1R,2R)-2-[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylate has a molecular weight of 595.59 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-tert-butyl (1R,2R)-2-[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 175607407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).