1-[3-[4-tert-butyl-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one

C38H34F6N2O2 — CID 176828076

IUPAC1-[3-[4-tert-butyl-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
SMILESCC(C)(C)c1cc(-c2ccccc2C(F)(F)F)c(-c2cc(N3CCCC3=O)cc(N3CCCC3=O)c2)c(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C38H34F6N2O2/c1-36(2,3)24-20-29(27-10-4-6-12-31(27)37(39,40)41)35(30(21-24)28-11-5-7-13-32(28)38(42,43)44)23-18-25(45-16-8-14-33(45)47)22-26(19-23)46-17-9-15-34(46)48/h4-7,10-13,18-22H,8-9,14-17H2,1-3H3
InChIKeyPSEAKYSJAFGTEK-UHFFFAOYSA-N
MW664.69 g/mol
LogP10.28
Rot. Bonds5

About 1-[3-[4-tert-butyl-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one

1-[3-[4-tert-butyl-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one (PubChem CID 176828076) has the molecular formula C38H34F6N2O2 and a molecular weight of 664.69 g/mol. Its IUPAC name is 1-[3-[4-tert-butyl-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-tert-butyl-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
PubChem CID176828076
Molecular FormulaC38H34F6N2O2
Molecular Weight664.69 g/mol
Exact Mass664.25
IUPAC Name1-[3-[4-tert-butyl-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
SMILESCC(C)(C)c1cc(-c2ccccc2C(F)(F)F)c(-c2cc(N3CCCC3=O)cc(N3CCCC3=O)c2)c(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C38H34F6N2O2/c1-36(2,3)24-20-29(27-10-4-6-12-31(27)37(39,40)41)35(30(21-24)28-11-5-7-13-32(28)38(42,43)44)23-18-25(45-16-8-14-33(45)47)22-26(19-23)46-17-9-15-34(46)48/h4-7,10-13,18-22H,8-9,14-17H2,1-3H3
InChIKeyPSEAKYSJAFGTEK-UHFFFAOYSA-N
XLogP10.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.69
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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-[4-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one
CID 176828115
1-[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 91806273
1-[2,5-bis(2-tert-butylphenyl)-4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 172517282
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
5-(trifluoromethyl)-1,3-bis[2-(trifluoromethyl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]phenyl]benzene
CID 176828118
1-[3-[4-(4-tert-butyl-3-pyridinyl)phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 172517290
1-[3-[4-[5-(3,5-ditert-butylphenyl)-2-pyridinyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 172517215
2-[3,5-bis(2-tert-butylphenyl)phenyl]-1,3-bis(2-tert-butylphenyl)-5-(trifluoromethyl)benzene
CID 176828165
1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 70195701
1-[3-(2-oxoaziridin-1-yl)-5-[4-[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]phenyl]aziridin-2-one
CID 172517148
1-[3-(2-oxopyrrolidin-1-yl)-5-(4-pyridin-4-ylphenyl)phenyl]pyrrolidin-2-one
CID 172517099

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-tert-butyl-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-tert-butyl-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one (CID 176828076) is 1-[3-[4-tert-butyl-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-tert-butyl-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-tert-butyl-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one is CC(C)(C)c1cc(-c2ccccc2C(F)(F)F)c(-c2cc(N3CCCC3=O)cc(N3CCCC3=O)c2)c(-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of 1-[3-[4-tert-butyl-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one?
The InChIKey is PSEAKYSJAFGTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F6N2O2/c1-36(2,3)24-20-29(27-10-4-6-12-31(27)37(39,40)41)35(30(21-24)28-11-5-7-13-32(28)38(42,43)44)23-18-25(45-16-8-14-33(45)47)22-26(19-23)46-17-9-15-34(46)48/h4-7,10-13,18-22H,8-9,14-17H2,1-3H3.
What are the key properties of 1-[3-[4-tert-butyl-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one?
1-[3-[4-tert-butyl-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one has a molecular weight of 664.69 g/mol, XLogP of 10.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-tert-butyl-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 176828076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).