3-[4-(1,3-oxazol-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

C26H26F3N3O4 — CID 91586829

IUPAC3-[4-(1,3-oxazol-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
SMILESO=C(CCCC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1cnco1
InChIInChI=1S/C26H26F3N3O4/c27-26(28,29)20-4-1-2-5-21(20)32-19-9-7-18(8-10-19)14-31-24(34)25(12-13-35-16-25)11-3-6-22(33)23-15-30-17-36-23/h1-2,4-5,7-10,15,17,32H,3,6,11-14,16H2,(H,31,34)
InChIKeyYDEJQZVTHLNFPK-UHFFFAOYSA-N
MW501.51 g/mol
LogP5.51
Rot. Bonds10

About 3-[4-(1,3-oxazol-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

3-[4-(1,3-oxazol-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (PubChem CID 91586829) has the molecular formula C26H26F3N3O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is 3-[4-(1,3-oxazol-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name3-[4-(1,3-oxazol-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
PubChem CID91586829
Molecular FormulaC26H26F3N3O4
Molecular Weight501.51 g/mol
Exact Mass501.19
IUPAC Name3-[4-(1,3-oxazol-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
SMILESO=C(CCCC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1cnco1
InChIInChI=1S/C26H26F3N3O4/c27-26(28,29)20-4-1-2-5-21(20)32-19-9-7-18(8-10-19)14-31-24(34)25(12-13-35-16-25)11-3-6-22(33)23-15-30-17-36-23/h1-2,4-5,7-10,15,17,32H,3,6,11-14,16H2,(H,31,34)
InChIKeyYDEJQZVTHLNFPK-UHFFFAOYSA-N
XLogP5.51
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-oxazol-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The IUPAC name of 3-[4-(1,3-oxazol-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (CID 91586829) is 3-[4-(1,3-oxazol-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.
What is the SMILES notation for 3-[4-(1,3-oxazol-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The canonical SMILES for 3-[4-(1,3-oxazol-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is O=C(CCCC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1cnco1.
What is the InChIKey of 3-[4-(1,3-oxazol-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The InChIKey is YDEJQZVTHLNFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O4/c27-26(28,29)20-4-1-2-5-21(20)32-19-9-7-18(8-10-19)14-31-24(34)25(12-13-35-16-25)11-3-6-22(33)23-15-30-17-36-23/h1-2,4-5,7-10,15,17,32H,3,6,11-14,16H2,(H,31,34).
What are the key properties of 3-[4-(1,3-oxazol-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
3-[4-(1,3-oxazol-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide has a molecular weight of 501.51 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-oxazol-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 91586829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).