6-[1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-[4-(trifluoromethyl)phenoxy]-1H-pyridin-2-one

C28H27F3N2O3 — CID 67399348

About 6-[1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-[4-(trifluoromethyl)phenoxy]-1H-pyridin-2-one

6-[1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-[4-(trifluoromethyl)phenoxy]-1H-pyridin-2-one (PubChem CID 67399348) has the molecular formula C28H27F3N2O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is 6-[1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-[4-(trifluoromethyl)phenoxy]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-[1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-[4-(trifluoromethyl)phenoxy]-1H-pyridin-2-one
• PubChem CID: 67399348
• Molecular Formula: C28H27F3N2O3
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.20
• IUPAC Name: 6-[1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-[4-(trifluoromethyl)phenoxy]-1H-pyridin-2-one
• SMILES: CC(C)(C)c1ccc(C(=C[C@H]2CCC(=O)N2)c2ccc(Oc3ccc(C(F)(F)F)cc3)c(=O)[nH]2)cc1
• InChI: InChI=1S/C28H27F3N2O3/c1-27(2,3)18-6-4-17(5-7-18)22(16-20-10-15-25(34)32-20)23-13-14-24(26(35)33-23)36-21-11-8-19(9-12-21)28(29,30)31/h4-9,11-14,16,20H,10,15H2,1-3H3,(H,32,34)(H,33,35)/t20-/m1/s1
• InChIKey: ITOZMQISCJOQLL-HXUWFJFHSA-N
• XLogP: 6.19
• TPSA: 71.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-[4-(trifluoromethyl)phenoxy]-1H-pyridin-2-one?

The IUPAC name of 6-[1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-[4-(trifluoromethyl)phenoxy]-1H-pyridin-2-one (CID 67399348) is 6-[1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-[4-(trifluoromethyl)phenoxy]-1H-pyridin-2-one.

What is the SMILES notation for 6-[1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-[4-(trifluoromethyl)phenoxy]-1H-pyridin-2-one?

The canonical SMILES for 6-[1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-[4-(trifluoromethyl)phenoxy]-1H-pyridin-2-one is CC(C)(C)c1ccc(C(=C[C@H]2CCC(=O)N2)c2ccc(Oc3ccc(C(F)(F)F)cc3)c(=O)[nH]2)cc1.

What is the InChIKey of 6-[1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-[4-(trifluoromethyl)phenoxy]-1H-pyridin-2-one?

The InChIKey is ITOZMQISCJOQLL-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H27F3N2O3/c1-27(2,3)18-6-4-17(5-7-18)22(16-20-10-15-25(34)32-20)23-13-14-24(26(35)33-23)36-21-11-8-19(9-12-21)28(29,30)31/h4-9,11-14,16,20H,10,15H2,1-3H3,(H,32,34)(H,33,35)/t20-/m1/s1.

What are the key properties of 6-[1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-[4-(trifluoromethyl)phenoxy]-1H-pyridin-2-one?

6-[1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-[4-(trifluoromethyl)phenoxy]-1H-pyridin-2-one has a molecular weight of 496.53 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-[4-(trifluoromethyl)phenoxy]-1H-pyridin-2-one is sourced from PubChem (CID 67399348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).