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

C40H30F6N2O2 — CID 176589252

IUPAC1-[2-[2,5-dideuterio-4-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one
SMILES[2H]c1c(-c2ccccc2N2CCCC2=O)c(-c2ccccc2C(F)(F)F)c([2H])c(-c2ccccc2N2CCCC2=O)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C40H30F6N2O2/c41-39(42,43)33-15-5-1-11-25(33)29-23-32(28-14-4-8-18-36(28)48-22-10-20-38(48)50)30(26-12-2-6-16-34(26)40(44,45)46)24-31(29)27-13-3-7-17-35(27)47-21-9-19-37(47)49/h1-8,11-18,23-24H,9-10,19-22H2/i23D,24D
InChIKeyHHHOPUDITACPAR-JOZDILNBSA-N
MW686.69 g/mol
LogP10.65
Rot. Bonds6

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

1-[2-[2,5-dideuterio-4-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one (PubChem CID 176589252) has the molecular formula C40H30F6N2O2 and a molecular weight of 686.69 g/mol. Its IUPAC name is 1-[2-[2,5-dideuterio-4-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[2,5-dideuterio-4-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one
PubChem CID176589252
Molecular FormulaC40H30F6N2O2
Molecular Weight686.69 g/mol
Exact Mass686.23
IUPAC Name1-[2-[2,5-dideuterio-4-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one
SMILES[2H]c1c(-c2ccccc2N2CCCC2=O)c(-c2ccccc2C(F)(F)F)c([2H])c(-c2ccccc2N2CCCC2=O)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C40H30F6N2O2/c41-39(42,43)33-15-5-1-11-25(33)29-23-32(28-14-4-8-18-36(28)48-22-10-20-38(48)50)30(26-12-2-6-16-34(26)40(44,45)46)24-31(29)27-13-3-7-17-35(27)47-21-9-19-37(47)49/h1-8,11-18,23-24H,9-10,19-22H2/i23D,24D
InChIKeyHHHOPUDITACPAR-JOZDILNBSA-N
XLogP10.65
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.69
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2,5-bis(2-tert-butylphenyl)-4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 172517282
1-[4-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one
CID 176828115
1-[2-chloro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 166609152
1-[3-[4-tert-butyl-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 176828076
1-[3-(2-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]piperidin-2-one
CID 176828028
1-[2-(trifluoromethyl)phenyl]piperidine-2,3-dione
CID 117013796
1-(2-hydroxyphenyl)pyrrolidin-2-one
CID 695303
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
4-(2-oxopyrrolidin-1-yl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 93174619
2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid
CID 22252981
3-hydroxy-1-[2-(trifluoromethyl)phenyl]piperidin-2-one
CID 117014136
1-(3-bromo-2-fluorophenyl)pyrrolidin-2-one
CID 67155260

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,5-dideuterio-4-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 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) is 1-[2-[2,5-dideuterio-4-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[2,5-dideuterio-4-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[2,5-dideuterio-4-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one is [2H]c1c(-c2ccccc2N2CCCC2=O)c(-c2ccccc2C(F)(F)F)c([2H])c(-c2ccccc2N2CCCC2=O)c1-c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[2-[2,5-dideuterio-4-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one?
The InChIKey is HHHOPUDITACPAR-JOZDILNBSA-N. The full InChI is InChI=1S/C40H30F6N2O2/c41-39(42,43)33-15-5-1-11-25(33)29-23-32(28-14-4-8-18-36(28)48-22-10-20-38(48)50)30(26-12-2-6-16-34(26)40(44,45)46)24-31(29)27-13-3-7-17-35(27)47-21-9-19-37(47)49/h1-8,11-18,23-24H,9-10,19-22H2/i23D,24D.
What are the key properties of 1-[2-[2,5-dideuterio-4-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one?
1-[2-[2,5-dideuterio-4-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one has a molecular weight of 686.69 g/mol, XLogP of 10.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,5-dideuterio-4-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 176589252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).