5-[4-[4-[4-[1-[4-cyano-3-(1,1-difluoroethyl)phenyl]piperidin-4-yl]-N-methylanilino]butyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide

C43H51F2N7O4 — CID 170067452

IUPAC5-[4-[4-[4-[1-[4-cyano-3-(1,1-difluoroethyl)phenyl]piperidin-4-yl]-N-methylanilino]butyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
SMILESCc1ccc(N2CCN(CCCCN(C)c3ccc(C4CCN(c5ccc(C#N)c(C(C)(F)F)c5)CC4)cc3)CC2)cc1C(=O)N(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C43H51F2N7O4/c1-30-6-10-35(26-37(30)42(56)52(29-53)39-14-15-40(54)47-41(39)55)51-24-22-49(23-25-51)19-5-4-18-48(3)34-11-7-31(8-12-34)32-16-20-50(21-17-32)36-13-9-33(28-46)38(27-36)43(2,44)45/h6-13,26-27,29,32,39H,4-5,14-25H2,1-3H3,(H,47,54,55)
InChIKeyAUDZKHMRHRFZIX-UHFFFAOYSA-N
MW767.92 g/mol
LogP5.80
Rot. Bonds13

About 5-[4-[4-[4-[1-[4-cyano-3-(1,1-difluoroethyl)phenyl]piperidin-4-yl]-N-methylanilino]butyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide

5-[4-[4-[4-[1-[4-cyano-3-(1,1-difluoroethyl)phenyl]piperidin-4-yl]-N-methylanilino]butyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide (PubChem CID 170067452) has the molecular formula C43H51F2N7O4 and a molecular weight of 767.92 g/mol. Its IUPAC name is 5-[4-[4-[4-[1-[4-cyano-3-(1,1-difluoroethyl)phenyl]piperidin-4-yl]-N-methylanilino]butyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide.

Molecular Properties

Compound Name5-[4-[4-[4-[1-[4-cyano-3-(1,1-difluoroethyl)phenyl]piperidin-4-yl]-N-methylanilino]butyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
PubChem CID170067452
Molecular FormulaC43H51F2N7O4
Molecular Weight767.92 g/mol
Exact Mass767.40
IUPAC Name5-[4-[4-[4-[1-[4-cyano-3-(1,1-difluoroethyl)phenyl]piperidin-4-yl]-N-methylanilino]butyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
SMILESCc1ccc(N2CCN(CCCCN(C)c3ccc(C4CCN(c5ccc(C#N)c(C(C)(F)F)c5)CC4)cc3)CC2)cc1C(=O)N(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C43H51F2N7O4/c1-30-6-10-35(26-37(30)42(56)52(29-53)39-14-15-40(54)47-41(39)55)51-24-22-49(23-25-51)19-5-4-18-48(3)34-11-7-31(8-12-34)32-16-20-50(21-17-32)36-13-9-33(28-46)38(27-36)43(2,44)45/h6-13,26-27,29,32,39H,4-5,14-25H2,1-3H3,(H,47,54,55)
InChIKeyAUDZKHMRHRFZIX-UHFFFAOYSA-N
XLogP5.80
TPSA120.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.92
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[4-[4-[4-[1-[4-cyano-3-(1,1-difluoroethyl)phenyl]piperidin-4-yl]-N-methylanilino]butyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide with MolForge

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Related Compounds

N-[[4-[4-[4-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenoxy]butyl]piperazin-1-yl]-5-fluoro-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide
CID 170065356
N-(2,6-dioxopiperidin-3-yl)-N-formyl-5-[4-[[1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methylbenzamide;ethane
CID 142367569
4-[4-[4-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992779
2-chloro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)benzonitrile;N-(2,6-dioxopiperidin-3-yl)-2-formyl-4-[4-[[4-(4-formylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]-N-methylbenzamide
CID 156709654
[2-[[1-[4-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-3-methylphenyl]piperidin-4-yl]methyl]-2-azaspiro[3.5]nonan-7-yl] formate
CID 176695445
N-(2,6-dioxopiperidin-3-yl)-N-formyl-2,4-dimethylbenzamide;ethane
CID 170953386
4-[(4R)-4-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]phenyl]-3,3-dimethylpiperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992566
5-[4-[[7-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
CID 167091460
4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 170064889
tert-butyl 4-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-5-methoxy-4-methylphenyl]piperazine-1-carboxylate;ethane
CID 163267654
4-[4-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992554
N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butanethioamide
CID 89025332

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-[1-[4-cyano-3-(1,1-difluoroethyl)phenyl]piperidin-4-yl]-N-methylanilino]butyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide?
The IUPAC name of 5-[4-[4-[4-[1-[4-cyano-3-(1,1-difluoroethyl)phenyl]piperidin-4-yl]-N-methylanilino]butyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide (CID 170067452) is 5-[4-[4-[4-[1-[4-cyano-3-(1,1-difluoroethyl)phenyl]piperidin-4-yl]-N-methylanilino]butyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide.
What is the SMILES notation for 5-[4-[4-[4-[1-[4-cyano-3-(1,1-difluoroethyl)phenyl]piperidin-4-yl]-N-methylanilino]butyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide?
The canonical SMILES for 5-[4-[4-[4-[1-[4-cyano-3-(1,1-difluoroethyl)phenyl]piperidin-4-yl]-N-methylanilino]butyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide is Cc1ccc(N2CCN(CCCCN(C)c3ccc(C4CCN(c5ccc(C#N)c(C(C)(F)F)c5)CC4)cc3)CC2)cc1C(=O)N(C=O)C1CCC(=O)NC1=O.
What is the InChIKey of 5-[4-[4-[4-[1-[4-cyano-3-(1,1-difluoroethyl)phenyl]piperidin-4-yl]-N-methylanilino]butyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide?
The InChIKey is AUDZKHMRHRFZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51F2N7O4/c1-30-6-10-35(26-37(30)42(56)52(29-53)39-14-15-40(54)47-41(39)55)51-24-22-49(23-25-51)19-5-4-18-48(3)34-11-7-31(8-12-34)32-16-20-50(21-17-32)36-13-9-33(28-46)38(27-36)43(2,44)45/h6-13,26-27,29,32,39H,4-5,14-25H2,1-3H3,(H,47,54,55).
What are the key properties of 5-[4-[4-[4-[1-[4-cyano-3-(1,1-difluoroethyl)phenyl]piperidin-4-yl]-N-methylanilino]butyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide?
5-[4-[4-[4-[1-[4-cyano-3-(1,1-difluoroethyl)phenyl]piperidin-4-yl]-N-methylanilino]butyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide has a molecular weight of 767.92 g/mol, XLogP of 5.80, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-[1-[4-cyano-3-(1,1-difluoroethyl)phenyl]piperidin-4-yl]-N-methylanilino]butyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide is sourced from PubChem (CID 170067452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).