4-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-(trifluoromethyl)-3H-isoindol-1-one

C24H26F4N2O3 — CID 11454107

IUPAC4-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-(trifluoromethyl)-3H-isoindol-1-one
SMILESCOc1ccc(N2Cc3c(F)ccc(C(F)(F)F)c3C2=O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C24H26F4N2O3/c1-15-7-9-29(10-8-15)11-12-33-21-13-16(3-6-20(21)32-2)30-14-17-19(25)5-4-18(24(26,27)28)22(17)23(30)31/h3-6,13,15H,7-12,14H2,1-2H3
InChIKeyXRQFPQYRQPBQCP-UHFFFAOYSA-N
MW466.48 g/mol
LogP5.12
Rot. Bonds6

About 4-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-(trifluoromethyl)-3H-isoindol-1-one

4-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 11454107) has the molecular formula C24H26F4N2O3 and a molecular weight of 466.48 g/mol. Its IUPAC name is 4-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID11454107
Molecular FormulaC24H26F4N2O3
Molecular Weight466.48 g/mol
Exact Mass466.19
IUPAC Name4-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-(trifluoromethyl)-3H-isoindol-1-one
SMILESCOc1ccc(N2Cc3c(F)ccc(C(F)(F)F)c3C2=O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C24H26F4N2O3/c1-15-7-9-29(10-8-15)11-12-33-21-13-16(3-6-20(21)32-2)30-14-17-19(25)5-4-18(24(26,27)28)22(17)23(30)31/h3-6,13,15H,7-12,14H2,1-2H3
InChIKeyXRQFPQYRQPBQCP-UHFFFAOYSA-N
XLogP5.12
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.48
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Related Compounds

SB-568849
CID 10300618
2-[4-[4-(2,3-Dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 10047814
7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
CID 11237290
5-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-(trifluoromethyl)-3H-isoindol-1-one
CID 11305844
6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
CID 11419526
4-(3-fluorophenyl)-1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-2H-pyrrol-5-one
CID 24887290
1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-(4-methylphenyl)-2H-pyrrol-5-one
CID 24888184
N-(3,4-dimethoxyphenyl)-3-oxo-2-propylisoindoline-4-carboxamide
CID 3236167
2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-isoindol-1-one
CID 9799300
N-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-N-methyl-4-phenylbenzamide
CID 9954518
1-(3-Fluoro-4-methoxyphenyl)-3-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]pyrrolidin-2-one
CID 10003477
N-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]-N-methyl-4-phenylbenzamide
CID 10139496

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 4-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-(trifluoromethyl)-3H-isoindol-1-one (CID 11454107) is 4-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 4-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 4-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-(trifluoromethyl)-3H-isoindol-1-one is COc1ccc(N2Cc3c(F)ccc(C(F)(F)F)c3C2=O)cc1OCCN1CCC(C)CC1.
What is the InChIKey of 4-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is XRQFPQYRQPBQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N2O3/c1-15-7-9-29(10-8-15)11-12-33-21-13-16(3-6-20(21)32-2)30-14-17-19(25)5-4-18(24(26,27)28)22(17)23(30)31/h3-6,13,15H,7-12,14H2,1-2H3.
What are the key properties of 4-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-(trifluoromethyl)-3H-isoindol-1-one?
4-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 466.48 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 11454107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).