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

C42H47ClF3N5O4 — CID 160887997

IUPAC3-[4-[4-[2-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3ccccc23)cc(Cl)c1CN1CCC(CCC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C42H47ClF3N5O4/c1-49-24-32(30-5-3-4-6-31(30)41(49)54)28-21-35(43)33(38(22-28)55-2)25-50-17-13-26(14-18-50)7-8-27-15-19-51(20-16-27)37-11-9-29(23-34(37)42(44,45)46)47-36-10-12-39(52)48-40(36)53/h3-6,9,11,21-24,26-27,36,47H,7-8,10,12-20,25H2,1-2H3,(H,48,52,53)
InChIKeySNWWFBJSPWNSBA-UHFFFAOYSA-N
MW778.32 g/mol
LogP8.01
Rot. Bonds10

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

3-[4-[4-[2-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (PubChem CID 160887997) has the molecular formula C42H47ClF3N5O4 and a molecular weight of 778.32 g/mol. Its IUPAC name is 3-[4-[4-[2-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[2-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
PubChem CID160887997
Molecular FormulaC42H47ClF3N5O4
Molecular Weight778.32 g/mol
Exact Mass777.33
IUPAC Name3-[4-[4-[2-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3ccccc23)cc(Cl)c1CN1CCC(CCC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C42H47ClF3N5O4/c1-49-24-32(30-5-3-4-6-31(30)41(49)54)28-21-35(43)33(38(22-28)55-2)25-50-17-13-26(14-18-50)7-8-27-15-19-51(20-16-27)37-11-9-29(23-34(37)42(44,45)46)47-36-10-12-39(52)48-40(36)53/h3-6,9,11,21-24,26-27,36,47H,7-8,10,12-20,25H2,1-2H3,(H,48,52,53)
InChIKeySNWWFBJSPWNSBA-UHFFFAOYSA-N
XLogP8.01
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.32
LogP ≤ 58.01
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-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)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-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)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-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (CID 160887997) is 3-[4-[4-[2-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)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-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)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-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3ccccc23)cc(Cl)c1CN1CCC(CCC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1.
What is the InChIKey of 3-[4-[4-[2-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The InChIKey is SNWWFBJSPWNSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47ClF3N5O4/c1-49-24-32(30-5-3-4-6-31(30)41(49)54)28-21-35(43)33(38(22-28)55-2)25-50-17-13-26(14-18-50)7-8-27-15-19-51(20-16-27)37-11-9-29(23-34(37)42(44,45)46)47-36-10-12-39(52)48-40(36)53/h3-6,9,11,21-24,26-27,36,47H,7-8,10,12-20,25H2,1-2H3,(H,48,52,53).
What are the key properties of 3-[4-[4-[2-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
3-[4-[4-[2-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione has a molecular weight of 778.32 g/mol, XLogP of 8.01, 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-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is sourced from PubChem (CID 160887997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).