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

C40H41F6N5O4 — CID 158723548

IUPAC3-[4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCn1cc(-c2ccc(CN3CCC(C4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5C(F)(F)F)CC4)CC3)c(OC(F)(F)F)c2)c2ccccc2c1=O
InChIInChI=1S/C40H41F6N5O4/c1-49-23-31(29-4-2-3-5-30(29)38(49)54)26-6-7-27(35(20-26)55-40(44,45)46)22-50-16-12-24(13-17-50)25-14-18-51(19-15-25)34-10-8-28(21-32(34)39(41,42)43)47-33-9-11-36(52)48-37(33)53/h2-8,10,20-21,23-25,33,47H,9,11-19,22H2,1H3,(H,48,52,53)
InChIKeyIKFFVRQCDCJFTQ-UHFFFAOYSA-N
MW769.79 g/mol
LogP7.47
Rot. Bonds8

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

3-[4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (PubChem CID 158723548) has the molecular formula C40H41F6N5O4 and a molecular weight of 769.79 g/mol. Its IUPAC name is 3-[4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
PubChem CID158723548
Molecular FormulaC40H41F6N5O4
Molecular Weight769.79 g/mol
Exact Mass769.31
IUPAC Name3-[4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCn1cc(-c2ccc(CN3CCC(C4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5C(F)(F)F)CC4)CC3)c(OC(F)(F)F)c2)c2ccccc2c1=O
InChIInChI=1S/C40H41F6N5O4/c1-49-23-31(29-4-2-3-5-30(29)38(49)54)26-6-7-27(35(20-26)55-40(44,45)46)22-50-16-12-24(13-17-50)25-14-18-51(19-15-25)34-10-8-28(21-32(34)39(41,42)43)47-33-9-11-36(52)48-37(33)53/h2-8,10,20-21,23-25,33,47H,9,11-19,22H2,1H3,(H,48,52,53)
InChIKeyIKFFVRQCDCJFTQ-UHFFFAOYSA-N
XLogP7.47
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.79
LogP ≤ 57.47
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-[4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (CID 158723548) is 3-[4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is Cn1cc(-c2ccc(CN3CCC(C4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5C(F)(F)F)CC4)CC3)c(OC(F)(F)F)c2)c2ccccc2c1=O.
What is the InChIKey of 3-[4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The InChIKey is IKFFVRQCDCJFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F6N5O4/c1-49-23-31(29-4-2-3-5-30(29)38(49)54)26-6-7-27(35(20-26)55-40(44,45)46)22-50-16-12-24(13-17-50)25-14-18-51(19-15-25)34-10-8-28(21-32(34)39(41,42)43)47-33-9-11-36(52)48-37(33)53/h2-8,10,20-21,23-25,33,47H,9,11-19,22H2,1H3,(H,48,52,53).
What are the key properties of 3-[4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
3-[4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione has a molecular weight of 769.79 g/mol, XLogP of 7.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is sourced from PubChem (CID 158723548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).