[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

C29H28F3N3O6S — CID 4254796

About [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (PubChem CID 4254796) has the molecular formula C29H28F3N3O6S and a molecular weight of 603.62 g/mol. Its IUPAC name is [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.

Molecular Properties

• Compound Name: [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
• PubChem CID: 4254796
• Molecular Formula: C29H28F3N3O6S
• Molecular Weight: 603.62 g/mol
• Exact Mass: 603.17
• IUPAC Name: [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
• SMILES: O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
• InChI: InChI=1S/C29H28F3N3O6S/c30-29(31,32)22-10-11-26(34-13-15-40-16-14-34)24(18-22)33-27(36)19-41-28(37)21-6-3-8-23(17-21)42(38,39)35-12-4-7-20-5-1-2-9-25(20)35/h1-3,5-6,8-11,17-18H,4,7,12-16,19H2,(H,33,36)
• InChIKey: OLBVXUSOJCOCDL-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.62
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?

The IUPAC name of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (CID 4254796) is [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.

What is the SMILES notation for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?

The canonical SMILES for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.

What is the InChIKey of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?

The InChIKey is OLBVXUSOJCOCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O6S/c30-29(31,32)22-10-11-26(34-13-15-40-16-14-34)24(18-22)33-27(36)19-41-28(37)21-6-3-8-23(17-21)42(38,39)35-12-4-7-20-5-1-2-9-25(20)35/h1-3,5-6,8-11,17-18H,4,7,12-16,19H2,(H,33,36).

What are the key properties of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?

[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate has a molecular weight of 603.62 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is sourced from PubChem (CID 4254796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).