2-[3,4-dihydro-2H-quinolin-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid

C31H30F3N3O6S — CID 59003718

About 2-[3,4-dihydro-2H-quinolin-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid

2-[3,4-dihydro-2H-quinolin-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid (PubChem CID 59003718) has the molecular formula C31H30F3N3O6S and a molecular weight of 629.66 g/mol. Its IUPAC name is 2-[3,4-dihydro-2H-quinolin-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[3,4-dihydro-2H-quinolin-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid
• PubChem CID: 59003718
• Molecular Formula: C31H30F3N3O6S
• Molecular Weight: 629.66 g/mol
• Exact Mass: 629.18
• IUPAC Name: 2-[3,4-dihydro-2H-quinolin-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid
• SMILES: Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1cccc(CN(CC(=O)O)S(=O)(=O)N2CCCc3ccccc32)c1
• InChI: InChI=1S/C31H30F3N3O6S/c1-21-27(35-30(43-21)24-11-13-25(14-12-24)31(32,33)34)15-17-42-26-9-4-6-22(18-26)19-36(20-29(38)39)44(40,41)37-16-5-8-23-7-2-3-10-28(23)37/h2-4,6-7,9-14,18H,5,8,15-17,19-20H2,1H3,(H,38,39)
• InChIKey: SGLDFNVYNRNRPL-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 113.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.66
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydro-2H-quinolin-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[3,4-dihydro-2H-quinolin-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid (CID 59003718) is 2-[3,4-dihydro-2H-quinolin-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[3,4-dihydro-2H-quinolin-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[3,4-dihydro-2H-quinolin-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid is Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1cccc(CN(CC(=O)O)S(=O)(=O)N2CCCc3ccccc32)c1.

What is the InChIKey of 2-[3,4-dihydro-2H-quinolin-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid?

The InChIKey is SGLDFNVYNRNRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O6S/c1-21-27(35-30(43-21)24-11-13-25(14-12-24)31(32,33)34)15-17-42-26-9-4-6-22(18-26)19-36(20-29(38)39)44(40,41)37-16-5-8-23-7-2-3-10-28(23)37/h2-4,6-7,9-14,18H,5,8,15-17,19-20H2,1H3,(H,38,39).

What are the key properties of 2-[3,4-dihydro-2H-quinolin-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid?

2-[3,4-dihydro-2H-quinolin-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid has a molecular weight of 629.66 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4-dihydro-2H-quinolin-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 59003718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).