2-(3-cyclobutylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

C24H25F3N2O2 — CID 155449690

IUPAC2-(3-cyclobutylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2cc(CN3CCOCC3)cc(C(F)(F)F)c2CN1c1cccc(C2CCC2)c1
InChIInChI=1S/C24H25F3N2O2/c25-24(26,27)22-12-16(14-28-7-9-31-10-8-28)11-20-21(22)15-29(23(20)30)19-6-2-5-18(13-19)17-3-1-4-17/h2,5-6,11-13,17H,1,3-4,7-10,14-15H2
InChIKeyBWTCIQHKRIZIGM-UHFFFAOYSA-N
MW430.47 g/mol
LogP4.97
Rot. Bonds4

About 2-(3-cyclobutylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

2-(3-cyclobutylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 155449690) has the molecular formula C24H25F3N2O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-(3-cyclobutylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(3-cyclobutylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID155449690
Molecular FormulaC24H25F3N2O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name2-(3-cyclobutylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2cc(CN3CCOCC3)cc(C(F)(F)F)c2CN1c1cccc(C2CCC2)c1
InChIInChI=1S/C24H25F3N2O2/c25-24(26,27)22-12-16(14-28-7-9-31-10-8-28)11-20-21(22)15-29(23(20)30)19-6-2-5-18(13-19)17-3-1-4-17/h2,5-6,11-13,17H,1,3-4,7-10,14-15H2
InChIKeyBWTCIQHKRIZIGM-UHFFFAOYSA-N
XLogP4.97
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-Dimethylphenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1012371
3-Oxo-2-(3-(piperidin-4-yl)phenyl)isoindoline-4-carboxamide
CID 46230562
N-(3-Fluoro-4-methylphenyl)-2-(2-methoxyethyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
CID 15990930
4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 90408293
N-[3-(difluoromethyl)phenyl]-4-methyl-3-(1-methyl-2-morpholin-4-yl-6-oxopyridin-4-yl)benzamide
CID 90461294
N-[3-(difluoromethyl)phenyl]-4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)benzamide
CID 90461500
4-methyl-3-(1-methyl-2-morpholin-4-yl-6-oxopyridin-4-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 90463152
2-{[3-methyl-5-(morpholin-4-yl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
CID 803852
2-butyl-N-(2-morpholin-4-ylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 2117984
N-(3,4-dimethylphenyl)-2-(2-methoxyethyl)-3-oxoisoindoline-4-carboxamide
CID 3238535
Ethyl 1-[2-(2-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidine-4-carboxylate
CID 24980519
2-(4-(4-(3-a,a,a-Trifluorotolyl)-1-piperazinyl)butyl)-1-isoindolinone
CID 44436308

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclobutylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-(3-cyclobutylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (CID 155449690) is 2-(3-cyclobutylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(3-cyclobutylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-(3-cyclobutylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is O=C1c2cc(CN3CCOCC3)cc(C(F)(F)F)c2CN1c1cccc(C2CCC2)c1.
What is the InChIKey of 2-(3-cyclobutylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is BWTCIQHKRIZIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O2/c25-24(26,27)22-12-16(14-28-7-9-31-10-8-28)11-20-21(22)15-29(23(20)30)19-6-2-5-18(13-19)17-3-1-4-17/h2,5-6,11-13,17H,1,3-4,7-10,14-15H2.
What are the key properties of 2-(3-cyclobutylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
2-(3-cyclobutylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 430.47 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclobutylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 155449690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).