3-[4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione

C42H45F6N5O4 — CID 164720100

IUPAC3-[4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCn1cc(-c2ccc(CN3CCC(CCN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5C(F)(F)F)CC4)CC3)c(OC(F)(F)F)c2)c2ccccc2c1=O
InChIInChI=1S/C42H45F6N5O4/c1-51-25-34(32-4-2-3-5-33(32)40(51)56)28-6-7-29(37(22-28)57-42(46,47)48)24-53-18-13-26(14-19-53)12-17-52-20-15-27(16-21-52)31-9-8-30(23-35(31)41(43,44)45)49-36-10-11-38(54)50-39(36)55/h2-9,22-23,25-27,36,49H,10-21,24H2,1H3,(H,50,54,55)
InChIKeyDONWKJPFWDNOLA-UHFFFAOYSA-N
MW797.84 g/mol
LogP7.82
Rot. Bonds10

About 3-[4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione

3-[4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (PubChem CID 164720100) has the molecular formula C42H45F6N5O4 and a molecular weight of 797.84 g/mol. Its IUPAC name is 3-[4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
PubChem CID164720100
Molecular FormulaC42H45F6N5O4
Molecular Weight797.84 g/mol
Exact Mass797.34
IUPAC Name3-[4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCn1cc(-c2ccc(CN3CCC(CCN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5C(F)(F)F)CC4)CC3)c(OC(F)(F)F)c2)c2ccccc2c1=O
InChIInChI=1S/C42H45F6N5O4/c1-51-25-34(32-4-2-3-5-33(32)40(51)56)28-6-7-29(37(22-28)57-42(46,47)48)24-53-18-13-26(14-19-53)12-17-52-20-15-27(16-21-52)31-9-8-30(23-35(31)41(43,44)45)49-36-10-11-38(54)50-39(36)55/h2-9,22-23,25-27,36,49H,10-21,24H2,1H3,(H,50,54,55)
InChIKeyDONWKJPFWDNOLA-UHFFFAOYSA-N
XLogP7.82
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.84
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (CID 164720100) is 3-[4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is Cn1cc(-c2ccc(CN3CCC(CCN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5C(F)(F)F)CC4)CC3)c(OC(F)(F)F)c2)c2ccccc2c1=O.
What is the InChIKey of 3-[4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The InChIKey is DONWKJPFWDNOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F6N5O4/c1-51-25-34(32-4-2-3-5-33(32)40(51)56)28-6-7-29(37(22-28)57-42(46,47)48)24-53-18-13-26(14-19-53)12-17-52-20-15-27(16-21-52)31-9-8-30(23-35(31)41(43,44)45)49-36-10-11-38(54)50-39(36)55/h2-9,22-23,25-27,36,49H,10-21,24H2,1H3,(H,50,54,55).
What are the key properties of 3-[4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
3-[4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione has a molecular weight of 797.84 g/mol, XLogP of 7.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is sourced from PubChem (CID 164720100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).