2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide

C28H32F3N5O2 — CID 155451078

IUPAC2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide
SMILES[H]/N=C(/C(c1cccc(N2Cc3c(cc(CN4CCOCC4)cc3C(F)(F)F)C2=O)c1)C1CCC1)N(C)/C=N/[H]
InChIInChI=1S/C28H32F3N5O2/c1-34(17-32)26(33)25(19-4-2-5-19)20-6-3-7-21(14-20)36-16-23-22(27(36)37)12-18(13-24(23)28(29,30)31)15-35-8-10-38-11-9-35/h3,6-7,12-14,17,19,25,32-33H,2,4-5,8-11,15-16H2,1H3/b32-17+,33-26-
InChIKeyANYGPQDLZZWOEM-ZIHOTGLPSA-N
MW527.59 g/mol
LogP5.10
Rot. Bonds7

About 2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide

2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide (PubChem CID 155451078) has the molecular formula C28H32F3N5O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide.

Molecular Properties

Compound Name2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide
PubChem CID155451078
Molecular FormulaC28H32F3N5O2
Molecular Weight527.59 g/mol
Exact Mass527.25
IUPAC Name2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide
SMILES[H]/N=C(/C(c1cccc(N2Cc3c(cc(CN4CCOCC4)cc3C(F)(F)F)C2=O)c1)C1CCC1)N(C)/C=N/[H]
InChIInChI=1S/C28H32F3N5O2/c1-34(17-32)26(33)25(19-4-2-5-19)20-6-3-7-21(14-20)36-16-23-22(27(36)37)12-18(13-24(23)28(29,30)31)15-35-8-10-38-11-9-35/h3,6-7,12-14,17,19,25,32-33H,2,4-5,8-11,15-16H2,1H3/b32-17+,33-26-
InChIKeyANYGPQDLZZWOEM-ZIHOTGLPSA-N
XLogP5.10
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-tert-butyl-4-methyl-5-morpholin-4-ylphenyl)-2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)ethanone
CID 58074769
1-(5-Morpholinocarbonyl-isoindolin-2-yl)-6-[4-(3-trifluoromethylphenyl)piperazin-1-yl]hexan-1-one
CID 59799358
2-[3-cyano-1-[3-[5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
CID 155324520
2-[3-cyano-1-[3-[5-[[(3,3-difluorocyclopentyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
CID 155324533
2-[3-cyano-1-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
CID 155324540
6-(morpholin-4-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155324550
6-[[(2R)-2-methylmorpholin-4-yl]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155324556
2-[3-cyano-1-[3-[5-[(7-methyl-1,4-oxazepan-4-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
CID 155324566
2-[3-cyano-1-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
CID 155324570
2-[3-cyano-1-[3-[5-(5-oxa-8-azaspiro[2.6]nonan-8-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
CID 155324576
2-[3-cyano-1-[3-[5-[(6-ethyl-1,4-oxazepan-4-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
CID 155324638
2-(3-cyclobutylphenyl)-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155449690

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide?
The IUPAC name of 2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide (CID 155451078) is 2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide.
What is the SMILES notation for 2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide?
The canonical SMILES for 2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide is [H]/N=C(/C(c1cccc(N2Cc3c(cc(CN4CCOCC4)cc3C(F)(F)F)C2=O)c1)C1CCC1)N(C)/C=N/[H].
What is the InChIKey of 2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide?
The InChIKey is ANYGPQDLZZWOEM-ZIHOTGLPSA-N. The full InChI is InChI=1S/C28H32F3N5O2/c1-34(17-32)26(33)25(19-4-2-5-19)20-6-3-7-21(14-20)36-16-23-22(27(36)37)12-18(13-24(23)28(29,30)31)15-35-8-10-38-11-9-35/h3,6-7,12-14,17,19,25,32-33H,2,4-5,8-11,15-16H2,1H3/b32-17+,33-26-.
What are the key properties of 2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide?
2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide has a molecular weight of 527.59 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide is sourced from PubChem (CID 155451078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).