1-[5-fluoro-2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide

C26H17F4N3O5S — CID 86344877

IUPAC1-[5-fluoro-2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
SMILESCOc1cc(-c2ccc(C(F)(F)F)cc2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21
InChIInChI=1S/C26H17F4N3O5S/c1-37-23-13-19(15-2-5-17(6-3-15)26(28,29)30)20(27)14-22(23)33-21-8-7-18(12-16(21)4-9-25(33)34)39(35,36)32-24-10-11-38-31-24/h2-14H,1H3,(H,31,32)
InChIKeyJUQBWMUJHGFMBH-UHFFFAOYSA-N
MW559.50 g/mol
LogP5.61
Rot. Bonds6

About 1-[5-fluoro-2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide

1-[5-fluoro-2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide (PubChem CID 86344877) has the molecular formula C26H17F4N3O5S and a molecular weight of 559.50 g/mol. Its IUPAC name is 1-[5-fluoro-2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[5-fluoro-2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
PubChem CID86344877
Molecular FormulaC26H17F4N3O5S
Molecular Weight559.50 g/mol
Exact Mass559.08
IUPAC Name1-[5-fluoro-2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
SMILESCOc1cc(-c2ccc(C(F)(F)F)cc2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21
InChIInChI=1S/C26H17F4N3O5S/c1-37-23-13-19(15-2-5-17(6-3-15)26(28,29)30)20(27)14-22(23)33-21-8-7-18(12-16(21)4-9-25(33)34)39(35,36)32-24-10-11-38-31-24/h2-14H,1H3,(H,31,32)
InChIKeyJUQBWMUJHGFMBH-UHFFFAOYSA-N
XLogP5.61
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.50
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?
The IUPAC name of 1-[5-fluoro-2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide (CID 86344877) is 1-[5-fluoro-2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[5-fluoro-2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?
The canonical SMILES for 1-[5-fluoro-2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide is COc1cc(-c2ccc(C(F)(F)F)cc2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21.
What is the InChIKey of 1-[5-fluoro-2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?
The InChIKey is JUQBWMUJHGFMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4N3O5S/c1-37-23-13-19(15-2-5-17(6-3-15)26(28,29)30)20(27)14-22(23)33-21-8-7-18(12-16(21)4-9-25(33)34)39(35,36)32-24-10-11-38-31-24/h2-14H,1H3,(H,31,32).
What are the key properties of 1-[5-fluoro-2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?
1-[5-fluoro-2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide has a molecular weight of 559.50 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide is sourced from PubChem (CID 86344877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).