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

C40H42F5N5O4 — CID 163592952

IUPAC3-[3-fluoro-4-[4-[1-[1-[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
SMILESCC(c1ccc(-c2cn(C)c(=O)c3cc(F)ccc23)cc1OC(F)(F)F)N1CCC(C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1
InChIInChI=1S/C40H42F5N5O4/c1-23(29-6-3-26(19-36(29)54-40(43,44)45)32-22-48(2)39(53)31-20-27(41)4-7-30(31)32)49-15-11-24(12-16-49)25-13-17-50(18-14-25)35-9-5-28(21-33(35)42)46-34-8-10-37(51)47-38(34)52/h3-7,9,19-25,34,46H,8,10-18H2,1-2H3,(H,47,51,52)
InChIKeyGRAQAOSQFWEBTC-UHFFFAOYSA-N
MW751.80 g/mol
LogP7.29
Rot. Bonds8

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

3-[3-fluoro-4-[4-[1-[1-[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 163592952) has the molecular formula C40H42F5N5O4 and a molecular weight of 751.80 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-[1-[1-[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-fluoro-4-[4-[1-[1-[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
PubChem CID163592952
Molecular FormulaC40H42F5N5O4
Molecular Weight751.80 g/mol
Exact Mass751.32
IUPAC Name3-[3-fluoro-4-[4-[1-[1-[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
SMILESCC(c1ccc(-c2cn(C)c(=O)c3cc(F)ccc23)cc1OC(F)(F)F)N1CCC(C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1
InChIInChI=1S/C40H42F5N5O4/c1-23(29-6-3-26(19-36(29)54-40(43,44)45)32-22-48(2)39(53)31-20-27(41)4-7-30(31)32)49-15-11-24(12-16-49)25-13-17-50(18-14-25)35-9-5-28(21-33(35)42)46-34-8-10-37(51)47-38(34)52/h3-7,9,19-25,34,46H,8,10-18H2,1-2H3,(H,47,51,52)
InChIKeyGRAQAOSQFWEBTC-UHFFFAOYSA-N
XLogP7.29
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.80
LogP ≤ 57.29
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[4-[1-[1-[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[3-fluoro-4-[4-[1-[1-[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione (CID 163592952) is 3-[3-fluoro-4-[4-[1-[1-[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-fluoro-4-[4-[1-[1-[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[3-fluoro-4-[4-[1-[1-[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione is CC(c1ccc(-c2cn(C)c(=O)c3cc(F)ccc23)cc1OC(F)(F)F)N1CCC(C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1.
What is the InChIKey of 3-[3-fluoro-4-[4-[1-[1-[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The InChIKey is GRAQAOSQFWEBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F5N5O4/c1-23(29-6-3-26(19-36(29)54-40(43,44)45)32-22-48(2)39(53)31-20-27(41)4-7-30(31)32)49-15-11-24(12-16-49)25-13-17-50(18-14-25)35-9-5-28(21-33(35)42)46-34-8-10-37(51)47-38(34)52/h3-7,9,19-25,34,46H,8,10-18H2,1-2H3,(H,47,51,52).
What are the key properties of 3-[3-fluoro-4-[4-[1-[1-[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?
3-[3-fluoro-4-[4-[1-[1-[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 751.80 g/mol, XLogP of 7.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[4-[1-[1-[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 163592952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).