1-[3-(2-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]piperidin-2-one

C37H29F9N2O2 — CID 176828028

IUPAC1-[3-(2-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]piperidin-2-one
SMILESO=C1CCCCN1c1cc(-c2c(-c3ccccc3C(F)(F)F)cc(C(F)(F)F)cc2-c2ccccc2C(F)(F)F)cc(N2CCCCC2=O)c1
InChIInChI=1S/C37H29F9N2O2/c38-35(39,40)23-19-28(26-9-1-3-11-30(26)36(41,42)43)34(29(20-23)27-10-2-4-12-31(27)37(44,45)46)22-17-24(47-15-7-5-13-32(47)49)21-25(18-22)48-16-8-6-14-33(48)50/h1-4,9-12,17-21H,5-8,13-16H2
InChIKeyILUXEEJRVLYGAL-UHFFFAOYSA-N
MW704.63 g/mol
LogP10.78
Rot. Bonds5

About 1-[3-(2-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]piperidin-2-one

1-[3-(2-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]piperidin-2-one (PubChem CID 176828028) has the molecular formula C37H29F9N2O2 and a molecular weight of 704.63 g/mol. Its IUPAC name is 1-[3-(2-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]piperidin-2-one.

Molecular Properties

Compound Name1-[3-(2-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]piperidin-2-one
PubChem CID176828028
Molecular FormulaC37H29F9N2O2
Molecular Weight704.63 g/mol
Exact Mass704.21
IUPAC Name1-[3-(2-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]piperidin-2-one
SMILESO=C1CCCCN1c1cc(-c2c(-c3ccccc3C(F)(F)F)cc(C(F)(F)F)cc2-c2ccccc2C(F)(F)F)cc(N2CCCCC2=O)c1
InChIInChI=1S/C37H29F9N2O2/c38-35(39,40)23-19-28(26-9-1-3-11-30(26)36(41,42)43)34(29(20-23)27-10-2-4-12-31(27)37(44,45)46)22-17-24(47-15-7-5-13-32(47)49)21-25(18-22)48-16-8-6-14-33(48)50/h1-4,9-12,17-21H,5-8,13-16H2
InChIKeyILUXEEJRVLYGAL-UHFFFAOYSA-N
XLogP10.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.63
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[4-tert-butyl-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 176828076
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
5-(trifluoromethyl)-1,3-bis[2-(trifluoromethyl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]phenyl]benzene
CID 176828118
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-[3-[4-[6-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 172517299
1-[3-(2-oxoaziridin-1-yl)-5-[4-[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]phenyl]aziridin-2-one
CID 172517148
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-oxopyrrolidin-1-yl)-5-(4-pyridin-4-ylphenyl)phenyl]pyrrolidin-2-one
CID 172517099
1-[2,5-bis(2-tert-butylphenyl)-4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 172517282

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]piperidin-2-one?
The IUPAC name of 1-[3-(2-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]piperidin-2-one (CID 176828028) is 1-[3-(2-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]piperidin-2-one.
What is the SMILES notation for 1-[3-(2-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]piperidin-2-one?
The canonical SMILES for 1-[3-(2-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]piperidin-2-one is O=C1CCCCN1c1cc(-c2c(-c3ccccc3C(F)(F)F)cc(C(F)(F)F)cc2-c2ccccc2C(F)(F)F)cc(N2CCCCC2=O)c1.
What is the InChIKey of 1-[3-(2-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]piperidin-2-one?
The InChIKey is ILUXEEJRVLYGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29F9N2O2/c38-35(39,40)23-19-28(26-9-1-3-11-30(26)36(41,42)43)34(29(20-23)27-10-2-4-12-31(27)37(44,45)46)22-17-24(47-15-7-5-13-32(47)49)21-25(18-22)48-16-8-6-14-33(48)50/h1-4,9-12,17-21H,5-8,13-16H2.
What are the key properties of 1-[3-(2-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]piperidin-2-one?
1-[3-(2-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]piperidin-2-one has a molecular weight of 704.63 g/mol, XLogP of 10.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]piperidin-2-one is sourced from PubChem (CID 176828028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).