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

C29H26F5NO5S — CID 175607429

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

cis-(1R,2R)-1-tert-butyl-2-[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 175607429) has the molecular formula C29H26F5NO5S and a molecular weight of 595.59 g/mol. Its IUPAC name is cis-(1R,2R)-1-tert-butyl-2-[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,2R)-1-tert-butyl-2-[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 175607429
• Molecular Formula: C29H26F5NO5S
• Molecular Weight: 595.59 g/mol
• Exact Mass: 595.15
• IUPAC Name: cis-(1R,2R)-1-tert-butyl-2-[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid
• SMILES: CC(C)(C)[C@@]1(C(=O)O)C[C@H]1C1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)ccc3F)ccc2O1
• InChI: InChI=1S/C29H26F5NO5S/c1-27(2,3)28(26(36)37)14-21(28)25-15-35(41(38,39)19-6-4-5-17(12-19)29(32,33)34)23-11-16(7-10-24(23)40-25)20-13-18(30)8-9-22(20)31/h4-13,21,25H,14-15H2,1-3H3,(H,36,37)/t21-,25?,28-/m0/s1
• InChIKey: HFNGAMFCIQCIME-KATCWAQLSA-N
• XLogP: 6.74
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.59
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of cis-(1R,2R)-1-tert-butyl-2-[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid (CID 175607429) is cis-(1R,2R)-1-tert-butyl-2-[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid.

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

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

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

The InChIKey is HFNGAMFCIQCIME-KATCWAQLSA-N. The full InChI is InChI=1S/C29H26F5NO5S/c1-27(2,3)28(26(36)37)14-21(28)25-15-35(41(38,39)19-6-4-5-17(12-19)29(32,33)34)23-11-16(7-10-24(23)40-25)20-13-18(30)8-9-22(20)31/h4-13,21,25H,14-15H2,1-3H3,(H,36,37)/t21-,25?,28-/m0/s1.

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

cis-(1R,2R)-1-tert-butyl-2-[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 595.59 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-1-tert-butyl-2-[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 175607429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).