[4-methoxy-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C22H22F3N3O2 — CID 153195814

IUPAC[4-methoxy-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCN(C)CC2)cc1-c1cc(C(F)(F)F)cc2c1C=NC2
InChIInChI=1S/C22H22F3N3O2/c1-27-5-7-28(8-6-27)21(29)14-3-4-20(30-2)18(10-14)17-11-16(22(23,24)25)9-15-12-26-13-19(15)17/h3-4,9-11,13H,5-8,12H2,1-2H3
InChIKeyWIYIFADIGSCVQW-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.70
Rot. Bonds3

About [4-methoxy-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-methoxy-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 153195814) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is [4-methoxy-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-methoxy-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID153195814
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name[4-methoxy-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCN(C)CC2)cc1-c1cc(C(F)(F)F)cc2c1C=NC2
InChIInChI=1S/C22H22F3N3O2/c1-27-5-7-28(8-6-27)21(29)14-3-4-20(30-2)18(10-14)17-11-16(22(23,24)25)9-15-12-26-13-19(15)17/h3-4,9-11,13H,5-8,12H2,1-2H3
InChIKeyWIYIFADIGSCVQW-UHFFFAOYSA-N
XLogP3.70
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(hydroxymethyl)pyrrolidin-1-yl]-[4-methyl-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methanone
CID 148634789
4-hydroxy-3-methoxybenzoic acid;(4-hydroxy-3-methoxyphenyl)-(4-methylpiperazin-1-yl)methanone
CID 158397827
3-fluoro-4-[6-(trifluoromethyl)-1H-isoindol-4-yl]benzamide
CID 158480736
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752
(4-methoxy-3-propan-2-ylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 58015998
N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 95178992
[4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46413267
4-[2-methoxy-5-(trifluoromethyl)phenyl]benzoic acid
CID 53218469
(3-fluoro-4-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343513
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 76871548
2-[3,5-dimethyl-4-[6-(trifluoromethyl)-1H-isoindol-4-yl]pyrazol-1-yl]acetamide
CID 162099179
2-methoxy-N,N-dimethyl-5-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]benzenesulfonamide
CID 55587046

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-methoxy-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 153195814) is [4-methoxy-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-methoxy-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-methoxy-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is COc1ccc(C(=O)N2CCN(C)CC2)cc1-c1cc(C(F)(F)F)cc2c1C=NC2.
What is the InChIKey of [4-methoxy-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is WIYIFADIGSCVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-27-5-7-28(8-6-27)21(29)14-3-4-20(30-2)18(10-14)17-11-16(22(23,24)25)9-15-12-26-13-19(15)17/h3-4,9-11,13H,5-8,12H2,1-2H3.
What are the key properties of [4-methoxy-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-methoxy-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 417.43 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 153195814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).