1-[3,5-bis[4-(4-tert-butyl-3-pyridinyl)phenyl]phenyl]piperidin-2-one

C41H43N3O — CID 172516998

IUPAC1-[3,5-bis[4-(4-tert-butyl-3-pyridinyl)phenyl]phenyl]piperidin-2-one
SMILESCC(C)(C)c1ccncc1-c1ccc(-c2cc(-c3ccc(-c4cnccc4C(C)(C)C)cc3)cc(N3CCCCC3=O)c2)cc1
InChIInChI=1S/C41H43N3O/c1-40(2,3)37-18-20-42-26-35(37)30-14-10-28(11-15-30)32-23-33(25-34(24-32)44-22-8-7-9-39(44)45)29-12-16-31(17-13-29)36-27-43-21-19-38(36)41(4,5)6/h10-21,23-27H,7-9,22H2,1-6H3
InChIKeyIDYQLJBDLXQOPX-UHFFFAOYSA-N
MW593.82 g/mol
LogP10.26
Rot. Bonds5

About 1-[3,5-bis[4-(4-tert-butyl-3-pyridinyl)phenyl]phenyl]piperidin-2-one

1-[3,5-bis[4-(4-tert-butyl-3-pyridinyl)phenyl]phenyl]piperidin-2-one (PubChem CID 172516998) has the molecular formula C41H43N3O and a molecular weight of 593.82 g/mol. Its IUPAC name is 1-[3,5-bis[4-(4-tert-butyl-3-pyridinyl)phenyl]phenyl]piperidin-2-one.

Molecular Properties

Compound Name1-[3,5-bis[4-(4-tert-butyl-3-pyridinyl)phenyl]phenyl]piperidin-2-one
PubChem CID172516998
Molecular FormulaC41H43N3O
Molecular Weight593.82 g/mol
Exact Mass593.34
IUPAC Name1-[3,5-bis[4-(4-tert-butyl-3-pyridinyl)phenyl]phenyl]piperidin-2-one
SMILESCC(C)(C)c1ccncc1-c1ccc(-c2cc(-c3ccc(-c4cnccc4C(C)(C)C)cc3)cc(N3CCCCC3=O)c2)cc1
InChIInChI=1S/C41H43N3O/c1-40(2,3)37-18-20-42-26-35(37)30-14-10-28(11-15-30)32-23-33(25-34(24-32)44-22-8-7-9-39(44)45)29-12-16-31(17-13-29)36-27-43-21-19-38(36)41(4,5)6/h10-21,23-27H,7-9,22H2,1-6H3
InChIKeyIDYQLJBDLXQOPX-UHFFFAOYSA-N
XLogP10.26
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.82
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[4-(4-tert-butyl-3-pyridinyl)phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 172517290
1-[3-(2-oxopyrrolidin-1-yl)-5-(4-pyridin-4-ylphenyl)phenyl]pyrrolidin-2-one
CID 172517099
1-[4-(4-methyl-3-pyridinyl)phenyl]piperidin-2-one
CID 129218927
1-[4-(4-methyl-5-pyridin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-one
CID 146769068
1-[3-[4-[5-(3,5-ditert-butylphenyl)-2-pyridinyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 172517215
1-[3-methyl-4-(5-pyridin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-one
CID 146702656
1-(3,5-ditert-butyl-4-hydroxyphenyl)pyrrolidin-2-one
CID 6918219
1-(3,5-dipyridin-2-ylphenyl)pyrrolidin-2-one
CID 172517347
1-[2,5-bis(2-tert-butylphenyl)-4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 172517282
1-[3-[4-tert-butyl-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 176828076
1-methyl-4-[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]pyridin-2-one
CID 155210706
1-[4-[5-(1,3-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]phenyl]pyrrolidin-2-one
CID 155227317

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[4-(4-tert-butyl-3-pyridinyl)phenyl]phenyl]piperidin-2-one?
The IUPAC name of 1-[3,5-bis[4-(4-tert-butyl-3-pyridinyl)phenyl]phenyl]piperidin-2-one (CID 172516998) is 1-[3,5-bis[4-(4-tert-butyl-3-pyridinyl)phenyl]phenyl]piperidin-2-one.
What is the SMILES notation for 1-[3,5-bis[4-(4-tert-butyl-3-pyridinyl)phenyl]phenyl]piperidin-2-one?
The canonical SMILES for 1-[3,5-bis[4-(4-tert-butyl-3-pyridinyl)phenyl]phenyl]piperidin-2-one is CC(C)(C)c1ccncc1-c1ccc(-c2cc(-c3ccc(-c4cnccc4C(C)(C)C)cc3)cc(N3CCCCC3=O)c2)cc1.
What is the InChIKey of 1-[3,5-bis[4-(4-tert-butyl-3-pyridinyl)phenyl]phenyl]piperidin-2-one?
The InChIKey is IDYQLJBDLXQOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N3O/c1-40(2,3)37-18-20-42-26-35(37)30-14-10-28(11-15-30)32-23-33(25-34(24-32)44-22-8-7-9-39(44)45)29-12-16-31(17-13-29)36-27-43-21-19-38(36)41(4,5)6/h10-21,23-27H,7-9,22H2,1-6H3.
What are the key properties of 1-[3,5-bis[4-(4-tert-butyl-3-pyridinyl)phenyl]phenyl]piperidin-2-one?
1-[3,5-bis[4-(4-tert-butyl-3-pyridinyl)phenyl]phenyl]piperidin-2-one has a molecular weight of 593.82 g/mol, XLogP of 10.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[4-(4-tert-butyl-3-pyridinyl)phenyl]phenyl]piperidin-2-one is sourced from PubChem (CID 172516998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).