1-[4-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one

C31H20F9NO — CID 176828115

IUPAC1-[4-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(-c2c(-c3ccccc3C(F)(F)F)cc(C(F)(F)F)cc2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C31H20F9NO/c32-29(33,34)19-16-23(21-6-1-3-8-25(21)30(35,36)37)28(18-11-13-20(14-12-18)41-15-5-10-27(41)42)24(17-19)22-7-2-4-9-26(22)31(38,39)40/h1-4,6-9,11-14,16-17H,5,10,15H2
InChIKeyAIEQVGRHWZIZEG-UHFFFAOYSA-N
MW593.49 g/mol
LogP9.87
Rot. Bonds4

About 1-[4-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one

1-[4-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one (PubChem CID 176828115) has the molecular formula C31H20F9NO and a molecular weight of 593.49 g/mol. Its IUPAC name is 1-[4-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one
PubChem CID176828115
Molecular FormulaC31H20F9NO
Molecular Weight593.49 g/mol
Exact Mass593.14
IUPAC Name1-[4-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(-c2c(-c3ccccc3C(F)(F)F)cc(C(F)(F)F)cc2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C31H20F9NO/c32-29(33,34)19-16-23(21-6-1-3-8-25(21)30(35,36)37)28(18-11-13-20(14-12-18)41-15-5-10-27(41)42)24(17-19)22-7-2-4-9-26(22)31(38,39)40/h1-4,6-9,11-14,16-17H,5,10,15H2
InChIKeyAIEQVGRHWZIZEG-UHFFFAOYSA-N
XLogP9.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.49
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-(2-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]piperidin-2-one
CID 176828028
1-[3-[4-tert-butyl-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 176828076
5-(trifluoromethyl)-1,3-bis[2-(trifluoromethyl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]phenyl]benzene
CID 176828118
1-[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 91806273
1-[4-(trifluoromethyl)phenyl]azepan-2-one
CID 154102957
1-[2-[2,5-dideuterio-4-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one
CID 176589252
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 70195701
1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]pyrrolidin-2-one
CID 112808160
4-(2-oxopyrrolidin-1-yl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 93174619
1-[4-(2-methylphenyl)phenyl]pyrrolidin-2-one;[4-(trifluoromethyl)phenyl]urea
CID 153341446
2-[3,5-bis(2-tert-butylphenyl)phenyl]-1,3-bis(2-tert-butylphenyl)-5-(trifluoromethyl)benzene
CID 176828165

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one (CID 176828115) is 1-[4-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one is O=C1CCCN1c1ccc(-c2c(-c3ccccc3C(F)(F)F)cc(C(F)(F)F)cc2-c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one?
The InChIKey is AIEQVGRHWZIZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F9NO/c32-29(33,34)19-16-23(21-6-1-3-8-25(21)30(35,36)37)28(18-11-13-20(14-12-18)41-15-5-10-27(41)42)24(17-19)22-7-2-4-9-26(22)31(38,39)40/h1-4,6-9,11-14,16-17H,5,10,15H2.
What are the key properties of 1-[4-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one?
1-[4-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one has a molecular weight of 593.49 g/mol, XLogP of 9.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 176828115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).