6-[amino-[methyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-[(3-methoxyphenyl)methyl]-3H-isoindol-1-one

C20H22F3N3O3 — CID 134549751

IUPAC6-[amino-[methyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-[(3-methoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1cccc(CN2Cc3ccc(C(N)N(C)C(O)C(F)(F)F)cc3C2=O)c1
InChIInChI=1S/C20H22F3N3O3/c1-25(19(28)20(21,22)23)17(24)13-6-7-14-11-26(18(27)16(14)9-13)10-12-4-3-5-15(8-12)29-2/h3-9,17,19,28H,10-11,24H2,1-2H3
InChIKeyJHYYMTPZEANKOH-UHFFFAOYSA-N
MW409.41 g/mol
LogP2.62
Rot. Bonds6

About 6-[amino-[methyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-[(3-methoxyphenyl)methyl]-3H-isoindol-1-one

6-[amino-[methyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-[(3-methoxyphenyl)methyl]-3H-isoindol-1-one (PubChem CID 134549751) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is 6-[amino-[methyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-[(3-methoxyphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[amino-[methyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-[(3-methoxyphenyl)methyl]-3H-isoindol-1-one
PubChem CID134549751
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Name6-[amino-[methyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-[(3-methoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1cccc(CN2Cc3ccc(C(N)N(C)C(O)C(F)(F)F)cc3C2=O)c1
InChIInChI=1S/C20H22F3N3O3/c1-25(19(28)20(21,22)23)17(24)13-6-7-14-11-26(18(27)16(14)9-13)10-12-4-3-5-15(8-12)29-2/h3-9,17,19,28H,10-11,24H2,1-2H3
InChIKeyJHYYMTPZEANKOH-UHFFFAOYSA-N
XLogP2.62
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[amino-[methyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-[(3-methoxyphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 6-[amino-[methyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-[(3-methoxyphenyl)methyl]-3H-isoindol-1-one (CID 134549751) is 6-[amino-[methyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-[(3-methoxyphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-[amino-[methyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-[(3-methoxyphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 6-[amino-[methyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-[(3-methoxyphenyl)methyl]-3H-isoindol-1-one is COc1cccc(CN2Cc3ccc(C(N)N(C)C(O)C(F)(F)F)cc3C2=O)c1.
What is the InChIKey of 6-[amino-[methyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-[(3-methoxyphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is JHYYMTPZEANKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c1-25(19(28)20(21,22)23)17(24)13-6-7-14-11-26(18(27)16(14)9-13)10-12-4-3-5-15(8-12)29-2/h3-9,17,19,28H,10-11,24H2,1-2H3.
What are the key properties of 6-[amino-[methyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-[(3-methoxyphenyl)methyl]-3H-isoindol-1-one?
6-[amino-[methyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-[(3-methoxyphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 409.41 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino-[methyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-2-[(3-methoxyphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 134549751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).