3-[[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]sulfonylamino]propanamide

C25H20F3N3O4S — CID 59863064

IUPAC3-[[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]sulfonylamino]propanamide
SMILESNC(=O)CCNS(=O)(=O)c1ccc(-c2cc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)on2)cc1
InChIInChI=1S/C25H20F3N3O4S/c26-25(27,28)21-14-18(8-11-20(21)16-4-2-1-3-5-16)23-15-22(31-35-23)17-6-9-19(10-7-17)36(33,34)30-13-12-24(29)32/h1-11,14-15,30H,12-13H2,(H2,29,32)
InChIKeyKOTLZUPKMQXVAX-UHFFFAOYSA-N
MW515.51 g/mol
LogP4.85
Rot. Bonds8

About 3-[[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]sulfonylamino]propanamide

3-[[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]sulfonylamino]propanamide (PubChem CID 59863064) has the molecular formula C25H20F3N3O4S and a molecular weight of 515.51 g/mol. Its IUPAC name is 3-[[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]sulfonylamino]propanamide.

Molecular Properties

Compound Name3-[[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]sulfonylamino]propanamide
PubChem CID59863064
Molecular FormulaC25H20F3N3O4S
Molecular Weight515.51 g/mol
Exact Mass515.11
IUPAC Name3-[[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]sulfonylamino]propanamide
SMILESNC(=O)CCNS(=O)(=O)c1ccc(-c2cc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)on2)cc1
InChIInChI=1S/C25H20F3N3O4S/c26-25(27,28)21-14-18(8-11-20(21)16-4-2-1-3-5-16)23-15-22(31-35-23)17-6-9-19(10-7-17)36(33,34)30-13-12-24(29)32/h1-11,14-15,30H,12-13H2,(H2,29,32)
InChIKeyKOTLZUPKMQXVAX-UHFFFAOYSA-N
XLogP4.85
TPSA115.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.51
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]sulfonylamino]propanamide?
The IUPAC name of 3-[[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]sulfonylamino]propanamide (CID 59863064) is 3-[[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]sulfonylamino]propanamide.
What is the SMILES notation for 3-[[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]sulfonylamino]propanamide?
The canonical SMILES for 3-[[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]sulfonylamino]propanamide is NC(=O)CCNS(=O)(=O)c1ccc(-c2cc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)on2)cc1.
What is the InChIKey of 3-[[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]sulfonylamino]propanamide?
The InChIKey is KOTLZUPKMQXVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O4S/c26-25(27,28)21-14-18(8-11-20(21)16-4-2-1-3-5-16)23-15-22(31-35-23)17-6-9-19(10-7-17)36(33,34)30-13-12-24(29)32/h1-11,14-15,30H,12-13H2,(H2,29,32).
What are the key properties of 3-[[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]sulfonylamino]propanamide?
3-[[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]sulfonylamino]propanamide has a molecular weight of 515.51 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 59863064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).