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]-2,6-difluorophenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile

C43H45F6N7O4 — CID 168992412

IUPAC4-[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]-2,6-difluorophenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile
SMILESCOc1cc(N2CCN(CC3CCN(c4cc(F)c(C5CCN(c6ccc(C#N)c(C(F)(F)F)c6F)CC5)c(F)c4)CC3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C43H45F6N7O4/c1-60-35-21-29(18-28-24-56(42(59)38(28)35)34-4-5-36(57)51-41(34)58)54-16-14-52(15-17-54)23-25-6-10-53(11-7-25)30-19-31(44)37(32(45)20-30)26-8-12-55(13-9-26)33-3-2-27(22-50)39(40(33)46)43(47,48)49/h2-3,18-21,25-26,34H,4-17,23-24H2,1H3,(H,51,57,58)
InChIKeyXHLTXBOEIXDCPZ-UHFFFAOYSA-N
MW837.87 g/mol
LogP6.19
Rot. Bonds8

About 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]-2,6-difluorophenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile

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]-2,6-difluorophenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile (PubChem CID 168992412) has the molecular formula C43H45F6N7O4 and a molecular weight of 837.87 g/mol. Its IUPAC name is 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]-2,6-difluorophenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[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]-2,6-difluorophenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile
PubChem CID168992412
Molecular FormulaC43H45F6N7O4
Molecular Weight837.87 g/mol
Exact Mass837.34
IUPAC Name4-[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]-2,6-difluorophenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile
SMILESCOc1cc(N2CCN(CC3CCN(c4cc(F)c(C5CCN(c6ccc(C#N)c(C(F)(F)F)c6F)CC5)c(F)c4)CC3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C43H45F6N7O4/c1-60-35-21-29(18-28-24-56(42(59)38(28)35)34-4-5-36(57)51-41(34)58)54-16-14-52(15-17-54)23-25-6-10-53(11-7-25)30-19-31(44)37(32(45)20-30)26-8-12-55(13-9-26)33-3-2-27(22-50)39(40(33)46)43(47,48)49/h2-3,18-21,25-26,34H,4-17,23-24H2,1H3,(H,51,57,58)
InChIKeyXHLTXBOEIXDCPZ-UHFFFAOYSA-N
XLogP6.19
TPSA112.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.87
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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]-2,6-difluorophenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-2,6-difluorophenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 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]-2,6-difluorophenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile (CID 168992412) is 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]-2,6-difluorophenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 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]-2,6-difluorophenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 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]-2,6-difluorophenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile is COc1cc(N2CCN(CC3CCN(c4cc(F)c(C5CCN(c6ccc(C#N)c(C(F)(F)F)c6F)CC5)c(F)c4)CC3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2.
What is the InChIKey of 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]-2,6-difluorophenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile?
The InChIKey is XHLTXBOEIXDCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45F6N7O4/c1-60-35-21-29(18-28-24-56(42(59)38(28)35)34-4-5-36(57)51-41(34)58)54-16-14-52(15-17-54)23-25-6-10-53(11-7-25)30-19-31(44)37(32(45)20-30)26-8-12-55(13-9-26)33-3-2-27(22-50)39(40(33)46)43(47,48)49/h2-3,18-21,25-26,34H,4-17,23-24H2,1H3,(H,51,57,58).
What are the key properties of 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]-2,6-difluorophenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile?
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]-2,6-difluorophenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile has a molecular weight of 837.87 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2,6-difluorophenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 168992412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).