3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]benzoic acid

C28H20F5NO6 — CID 121301270

About 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]benzoic acid

3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]benzoic acid (PubChem CID 121301270) has the molecular formula C28H20F5NO6 and a molecular weight of 561.46 g/mol. Its IUPAC name is 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]benzoic acid
• PubChem CID: 121301270
• Molecular Formula: C28H20F5NO6
• Molecular Weight: 561.46 g/mol
• Exact Mass: 561.12
• IUPAC Name: 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]benzoic acid
• SMILES: O=C(O)c1cccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(C(F)(F)F)cc3O2)c1
• InChI: InChI=1S/C28H20F5NO6/c29-27(30,31)17-4-6-18-19(13-21(38-22(18)12-17)14-2-1-3-15(10-14)24(35)36)34-25(37)26(8-9-26)16-5-7-20-23(11-16)40-28(32,33)39-20/h1-7,10-12,19,21H,8-9,13H2,(H,34,37)(H,35,36)/t19-,21-/m1/s1
• InChIKey: ZQUKOPGOGYBHSM-TZIWHRDSSA-N
• XLogP: 6.14
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.46
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]benzoic acid?

The IUPAC name of 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]benzoic acid (CID 121301270) is 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]benzoic acid.

What is the SMILES notation for 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]benzoic acid?

The canonical SMILES for 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]benzoic acid is O=C(O)c1cccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(C(F)(F)F)cc3O2)c1.

What is the InChIKey of 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]benzoic acid?

The InChIKey is ZQUKOPGOGYBHSM-TZIWHRDSSA-N. The full InChI is InChI=1S/C28H20F5NO6/c29-27(30,31)17-4-6-18-19(13-21(38-22(18)12-17)14-2-1-3-15(10-14)24(35)36)34-25(37)26(8-9-26)16-5-7-20-23(11-16)40-28(32,33)39-20/h1-7,10-12,19,21H,8-9,13H2,(H,34,37)(H,35,36)/t19-,21-/m1/s1.

What are the key properties of 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]benzoic acid?

3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]benzoic acid has a molecular weight of 561.46 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]benzoic acid is sourced from PubChem (CID 121301270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).