3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

C40H42F4N6O5 — CID 163938392

IUPAC3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCn1cc(-c2ccc(CN3CCN(C(=O)CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)c(OC(F)(F)F)c2)c2ccc(F)cc2c1=O
InChIInChI=1S/C40H42F4N6O5/c1-47-23-33(31-9-6-29(41)21-32(31)39(47)54)27-2-3-28(35(20-27)55-40(42,43)44)22-49-16-18-50(19-17-49)37(52)24-48-14-12-26(13-15-48)25-4-7-30(8-5-25)45-34-10-11-36(51)46-38(34)53/h2-9,20-21,23,26,34,45H,10-19,22,24H2,1H3,(H,46,51,53)
InChIKeyROUWVEYDSCBADT-UHFFFAOYSA-N
MW762.81 g/mol
LogP4.98
Rot. Bonds9

About 3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 163938392) has the molecular formula C40H42F4N6O5 and a molecular weight of 762.81 g/mol. Its IUPAC name is 3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
PubChem CID163938392
Molecular FormulaC40H42F4N6O5
Molecular Weight762.81 g/mol
Exact Mass762.32
IUPAC Name3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCn1cc(-c2ccc(CN3CCN(C(=O)CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)c(OC(F)(F)F)c2)c2ccc(F)cc2c1=O
InChIInChI=1S/C40H42F4N6O5/c1-47-23-33(31-9-6-29(41)21-32(31)39(47)54)27-2-3-28(35(20-27)55-40(42,43)44)22-49-16-18-50(19-17-49)37(52)24-48-14-12-26(13-15-48)25-4-7-30(8-5-25)45-34-10-11-36(51)46-38(34)53/h2-9,20-21,23,26,34,45H,10-19,22,24H2,1H3,(H,46,51,53)
InChIKeyROUWVEYDSCBADT-UHFFFAOYSA-N
XLogP4.98
TPSA116.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500762.81
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 163938392) is 3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is Cn1cc(-c2ccc(CN3CCN(C(=O)CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)c(OC(F)(F)F)c2)c2ccc(F)cc2c1=O.
What is the InChIKey of 3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The InChIKey is ROUWVEYDSCBADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F4N6O5/c1-47-23-33(31-9-6-29(41)21-32(31)39(47)54)27-2-3-28(35(20-27)55-40(42,43)44)22-49-16-18-50(19-17-49)37(52)24-48-14-12-26(13-15-48)25-4-7-30(8-5-25)45-34-10-11-36(51)46-38(34)53/h2-9,20-21,23,26,34,45H,10-19,22,24H2,1H3,(H,46,51,53).
What are the key properties of 3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 762.81 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 163938392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).