N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[4-[2-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenoxy]-2-methylpropanamide

C41H47F3N8O5 — CID 155713620

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[4-[2-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenoxy]-2-methylpropanamide
SMILESCC(COc1ccc(N2CCN(CCN3CCN(c4ccc(CC(=O)NC5CCC(=O)NC5=O)cc4)CC3)CC2)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C41H47F3N8O5/c1-28(39(55)46-31-5-4-30(26-45)35(25-31)41(42,43)44)27-57-34-10-8-33(9-11-34)52-22-18-50(19-23-52)15-14-49-16-20-51(21-17-49)32-6-2-29(3-7-32)24-38(54)47-36-12-13-37(53)48-40(36)56/h2-11,25,28,36H,12-24,27H2,1H3,(H,46,55)(H,47,54)(H,48,53,56)
InChIKeyZXTJSWUGMDMMOG-UHFFFAOYSA-N
MW788.87 g/mol
LogP3.64
Rot. Bonds13

About N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[4-[2-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenoxy]-2-methylpropanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[4-[2-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenoxy]-2-methylpropanamide (PubChem CID 155713620) has the molecular formula C41H47F3N8O5 and a molecular weight of 788.87 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[4-[2-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenoxy]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[4-[2-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenoxy]-2-methylpropanamide
PubChem CID155713620
Molecular FormulaC41H47F3N8O5
Molecular Weight788.87 g/mol
Exact Mass788.36
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[4-[2-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenoxy]-2-methylpropanamide
SMILESCC(COc1ccc(N2CCN(CCN3CCN(c4ccc(CC(=O)NC5CCC(=O)NC5=O)cc4)CC3)CC2)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C41H47F3N8O5/c1-28(39(55)46-31-5-4-30(26-45)35(25-31)41(42,43)44)27-57-34-10-8-33(9-11-34)52-22-18-50(19-23-52)15-14-49-16-20-51(21-17-49)32-6-2-29(3-7-32)24-38(54)47-36-12-13-37(53)48-40(36)56/h2-11,25,28,36H,12-24,27H2,1H3,(H,46,55)(H,47,54)(H,48,53,56)
InChIKeyZXTJSWUGMDMMOG-UHFFFAOYSA-N
XLogP3.64
TPSA150.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500788.87
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[4-[2-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenoxy]-2-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[4-[2-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenoxy]-2-methylpropanamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[4-[2-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenoxy]-2-methylpropanamide (CID 155713620) is N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[4-[2-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenoxy]-2-methylpropanamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[4-[2-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenoxy]-2-methylpropanamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[4-[2-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenoxy]-2-methylpropanamide is CC(COc1ccc(N2CCN(CCN3CCN(c4ccc(CC(=O)NC5CCC(=O)NC5=O)cc4)CC3)CC2)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[4-[2-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenoxy]-2-methylpropanamide?
The InChIKey is ZXTJSWUGMDMMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F3N8O5/c1-28(39(55)46-31-5-4-30(26-45)35(25-31)41(42,43)44)27-57-34-10-8-33(9-11-34)52-22-18-50(19-23-52)15-14-49-16-20-51(21-17-49)32-6-2-29(3-7-32)24-38(54)47-36-12-13-37(53)48-40(36)56/h2-11,25,28,36H,12-24,27H2,1H3,(H,46,55)(H,47,54)(H,48,53,56).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[4-[2-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenoxy]-2-methylpropanamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[4-[2-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenoxy]-2-methylpropanamide has a molecular weight of 788.87 g/mol, XLogP of 3.64, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[4-[2-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenoxy]-2-methylpropanamide is sourced from PubChem (CID 155713620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).