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

C42H45F6N5O4 — CID 164719724

IUPAC3-[4-[4-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCn1cc(-c2ccc(CN3CCC(CCC4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5C(F)(F)F)CC4)CC3)c(OC(F)(F)F)c2)c2ccccc2c1=O
InChIInChI=1S/C42H45F6N5O4/c1-51-25-33(31-4-2-3-5-32(31)40(51)56)28-8-9-29(37(22-28)57-42(46,47)48)24-52-18-14-26(15-19-52)6-7-27-16-20-53(21-17-27)36-12-10-30(23-34(36)41(43,44)45)49-35-11-13-38(54)50-39(35)55/h2-5,8-10,12,22-23,25-27,35,49H,6-7,11,13-21,24H2,1H3,(H,50,54,55)
InChIKeyILWXNFSOQMBVSR-UHFFFAOYSA-N
MW797.84 g/mol
LogP8.25
Rot. Bonds10

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

3-[4-[4-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (PubChem CID 164719724) has the molecular formula C42H45F6N5O4 and a molecular weight of 797.84 g/mol. Its IUPAC name is 3-[4-[4-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
PubChem CID164719724
Molecular FormulaC42H45F6N5O4
Molecular Weight797.84 g/mol
Exact Mass797.34
IUPAC Name3-[4-[4-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCn1cc(-c2ccc(CN3CCC(CCC4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5C(F)(F)F)CC4)CC3)c(OC(F)(F)F)c2)c2ccccc2c1=O
InChIInChI=1S/C42H45F6N5O4/c1-51-25-33(31-4-2-3-5-32(31)40(51)56)28-8-9-29(37(22-28)57-42(46,47)48)24-52-18-14-26(15-19-52)6-7-27-16-20-53(21-17-27)36-12-10-30(23-34(36)41(43,44)45)49-35-11-13-38(54)50-39(35)55/h2-5,8-10,12,22-23,25-27,35,49H,6-7,11,13-21,24H2,1H3,(H,50,54,55)
InChIKeyILWXNFSOQMBVSR-UHFFFAOYSA-N
XLogP8.25
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 ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-[4-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-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-[4-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (CID 164719724) is 3-[4-[4-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is Cn1cc(-c2ccc(CN3CCC(CCC4CCN(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-[4-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The InChIKey is ILWXNFSOQMBVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F6N5O4/c1-51-25-33(31-4-2-3-5-32(31)40(51)56)28-8-9-29(37(22-28)57-42(46,47)48)24-52-18-14-26(15-19-52)6-7-27-16-20-53(21-17-27)36-12-10-30(23-34(36)41(43,44)45)49-35-11-13-38(54)50-39(35)55/h2-5,8-10,12,22-23,25-27,35,49H,6-7,11,13-21,24H2,1H3,(H,50,54,55).
What are the key properties of 3-[4-[4-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
3-[4-[4-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione has a molecular weight of 797.84 g/mol, XLogP of 8.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is sourced from PubChem (CID 164719724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).