N-methyl-N-(methylamino)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]propanimidamide

C20H21F3N4O — CID 139360991

IUPACN-methyl-N-(methylamino)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]propanimidamide
SMILES[H]/N=C(/CCc1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)N(C)NC
InChIInChI=1S/C20H21F3N4O/c1-25-26(2)18(24)10-9-13-5-3-6-14(11-13)27-12-16-15(19(27)28)7-4-8-17(16)20(21,22)23/h3-8,11,24-25H,9-10,12H2,1-2H3/b24-18-
InChIKeyWEAZWMJGHAMJJY-MOHJPFBDSA-N
MW390.41 g/mol
LogP3.84
Rot. Bonds5

About N-methyl-N-(methylamino)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]propanimidamide

N-methyl-N-(methylamino)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]propanimidamide (PubChem CID 139360991) has the molecular formula C20H21F3N4O and a molecular weight of 390.41 g/mol. Its IUPAC name is N-methyl-N-(methylamino)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]propanimidamide.

Molecular Properties

Compound NameN-methyl-N-(methylamino)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]propanimidamide
PubChem CID139360991
Molecular FormulaC20H21F3N4O
Molecular Weight390.41 g/mol
Exact Mass390.17
IUPAC NameN-methyl-N-(methylamino)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]propanimidamide
SMILES[H]/N=C(/CCc1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)N(C)NC
InChIInChI=1S/C20H21F3N4O/c1-25-26(2)18(24)10-9-13-5-3-6-14(11-13)27-12-16-15(19(27)28)7-4-8-17(16)20(21,22)23/h3-8,11,24-25H,9-10,12H2,1-2H3/b24-18-
InChIKeyWEAZWMJGHAMJJY-MOHJPFBDSA-N
XLogP3.84
TPSA59.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Cambridge id 5890921
CID 2875195
1-[(2E,4Z)-5-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-3-yl]-2,3-dihydroindole-4-carboxamide
CID 122662613
6-methyl-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one
CID 126550025
1-[3-[2-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea
CID 139349516
4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide
CID 139349631
3-[3-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide
CID 139349911
2-[3-fluoro-5-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350022
2-[3-fluoro-5-[(2R)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350024
2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360364
2-[3-[(2R)-1-(2,5-dimethyl-5-propyl-4,6-dihydro-3H-diazepin-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360365
N,N',3-trimethyl-N-(2-methylprop-1-enyl)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]hexanimidamide
CID 139361055
2-[[2-fluoro-4-[4-methyl-3-[methyl(methylamino)amino]phenyl]phenyl]methyl]-3H-isoindol-1-one
CID 139540220

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(methylamino)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]propanimidamide?
The IUPAC name of N-methyl-N-(methylamino)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]propanimidamide (CID 139360991) is N-methyl-N-(methylamino)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]propanimidamide.
What is the SMILES notation for N-methyl-N-(methylamino)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]propanimidamide?
The canonical SMILES for N-methyl-N-(methylamino)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]propanimidamide is [H]/N=C(/CCc1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)N(C)NC.
What is the InChIKey of N-methyl-N-(methylamino)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]propanimidamide?
The InChIKey is WEAZWMJGHAMJJY-MOHJPFBDSA-N. The full InChI is InChI=1S/C20H21F3N4O/c1-25-26(2)18(24)10-9-13-5-3-6-14(11-13)27-12-16-15(19(27)28)7-4-8-17(16)20(21,22)23/h3-8,11,24-25H,9-10,12H2,1-2H3/b24-18-.
What are the key properties of N-methyl-N-(methylamino)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]propanimidamide?
N-methyl-N-(methylamino)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]propanimidamide has a molecular weight of 390.41 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(methylamino)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]propanimidamide is sourced from PubChem (CID 139360991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).