1-acetyl-3,3-dimethyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidin-2-one;5-(2,6-difluorophenyl)-4,4-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3-dihydropyrrole

C46H40F8N2O4 — CID 160562726

IUPAC1-acetyl-3,3-dimethyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidin-2-one;5-(2,6-difluorophenyl)-4,4-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3-dihydropyrrole
SMILESCC(=O)N1C(=O)C(C)(C)CC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.CC1(C)CC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N=C1c1c(F)cccc1F
InChIInChI=1S/C25H20F5NO.C21H20F3NO3/c1-24(2)14-21(31-23(24)22-19(26)4-3-5-20(22)27)17-8-6-15(7-9-17)16-10-12-18(13-11-16)32-25(28,29)30;1-13(26)25-18(12-20(2,3)19(25)27)16-6-4-14(5-7-16)15-8-10-17(11-9-15)28-21(22,23)24/h3-13,21H,14H2,1-2H3;4-11,18H,12H2,1-3H3
InChIKeyQZNIMNOQUBRRRW-UHFFFAOYSA-N
MW836.82 g/mol
LogP12.59
Rot. Bonds7

About 1-acetyl-3,3-dimethyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidin-2-one;5-(2,6-difluorophenyl)-4,4-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3-dihydropyrrole

1-acetyl-3,3-dimethyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidin-2-one;5-(2,6-difluorophenyl)-4,4-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3-dihydropyrrole (PubChem CID 160562726) has the molecular formula C46H40F8N2O4 and a molecular weight of 836.82 g/mol. Its IUPAC name is 1-acetyl-3,3-dimethyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidin-2-one;5-(2,6-difluorophenyl)-4,4-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3-dihydropyrrole.

Molecular Properties

Compound Name1-acetyl-3,3-dimethyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidin-2-one;5-(2,6-difluorophenyl)-4,4-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3-dihydropyrrole
PubChem CID160562726
Molecular FormulaC46H40F8N2O4
Molecular Weight836.82 g/mol
Exact Mass836.29
IUPAC Name1-acetyl-3,3-dimethyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidin-2-one;5-(2,6-difluorophenyl)-4,4-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3-dihydropyrrole
SMILESCC(=O)N1C(=O)C(C)(C)CC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.CC1(C)CC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N=C1c1c(F)cccc1F
InChIInChI=1S/C25H20F5NO.C21H20F3NO3/c1-24(2)14-21(31-23(24)22-19(26)4-3-5-20(22)27)17-8-6-15(7-9-17)16-10-12-18(13-11-16)32-25(28,29)30;1-13(26)25-18(12-20(2,3)19(25)27)16-6-4-14(5-7-16)15-8-10-17(11-9-15)28-21(22,23)24/h3-13,21H,14H2,1-2H3;4-11,18H,12H2,1-3H3
InChIKeyQZNIMNOQUBRRRW-UHFFFAOYSA-N
XLogP12.59
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.82
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-acetyl-3,3-dimethyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidin-2-one;5-(2,6-difluorophenyl)-4,4-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3-dihydropyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3,3-dimethyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidin-2-one;5-(2,6-difluorophenyl)-4,4-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3-dihydropyrrole?
The IUPAC name of 1-acetyl-3,3-dimethyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidin-2-one;5-(2,6-difluorophenyl)-4,4-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3-dihydropyrrole (CID 160562726) is 1-acetyl-3,3-dimethyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidin-2-one;5-(2,6-difluorophenyl)-4,4-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3-dihydropyrrole.
What is the SMILES notation for 1-acetyl-3,3-dimethyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidin-2-one;5-(2,6-difluorophenyl)-4,4-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3-dihydropyrrole?
The canonical SMILES for 1-acetyl-3,3-dimethyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidin-2-one;5-(2,6-difluorophenyl)-4,4-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3-dihydropyrrole is CC(=O)N1C(=O)C(C)(C)CC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.CC1(C)CC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N=C1c1c(F)cccc1F.
What is the InChIKey of 1-acetyl-3,3-dimethyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidin-2-one;5-(2,6-difluorophenyl)-4,4-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3-dihydropyrrole?
The InChIKey is QZNIMNOQUBRRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5NO.C21H20F3NO3/c1-24(2)14-21(31-23(24)22-19(26)4-3-5-20(22)27)17-8-6-15(7-9-17)16-10-12-18(13-11-16)32-25(28,29)30;1-13(26)25-18(12-20(2,3)19(25)27)16-6-4-14(5-7-16)15-8-10-17(11-9-15)28-21(22,23)24/h3-13,21H,14H2,1-2H3;4-11,18H,12H2,1-3H3.
What are the key properties of 1-acetyl-3,3-dimethyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidin-2-one;5-(2,6-difluorophenyl)-4,4-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3-dihydropyrrole?
1-acetyl-3,3-dimethyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidin-2-one;5-(2,6-difluorophenyl)-4,4-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3-dihydropyrrole has a molecular weight of 836.82 g/mol, XLogP of 12.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3,3-dimethyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidin-2-one;5-(2,6-difluorophenyl)-4,4-dimethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3-dihydropyrrole is sourced from PubChem (CID 160562726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).