N-methoxy-2-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carboxamide

C20H19F3N2O4 — CID 169179758

IUPACN-methoxy-2-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carboxamide
SMILESCOc1ccc(CN2Cc3c(cc(C(=O)N(C)OC)cc3C(F)(F)F)C2=O)cc1
InChIInChI=1S/C20H19F3N2O4/c1-24(29-3)18(26)13-8-15-16(17(9-13)20(21,22)23)11-25(19(15)27)10-12-4-6-14(28-2)7-5-12/h4-9H,10-11H2,1-3H3
InChIKeyPXKPTWJTCLXDJU-UHFFFAOYSA-N
MW408.38 g/mol
LogP3.50
Rot. Bonds5

About N-methoxy-2-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carboxamide

N-methoxy-2-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carboxamide (PubChem CID 169179758) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is N-methoxy-2-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carboxamide.

Molecular Properties

Compound NameN-methoxy-2-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carboxamide
PubChem CID169179758
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC NameN-methoxy-2-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carboxamide
SMILESCOc1ccc(CN2Cc3c(cc(C(=O)N(C)OC)cc3C(F)(F)F)C2=O)cc1
InChIInChI=1S/C20H19F3N2O4/c1-24(29-3)18(26)13-8-15-16(17(9-13)20(21,22)23)11-25(19(15)27)10-12-4-6-14(28-2)7-5-12/h4-9H,10-11H2,1-3H3
InChIKeyPXKPTWJTCLXDJU-UHFFFAOYSA-N
XLogP3.50
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate
CID 58243740
N-ethyl-4-fluoro-2-[(4-methoxyphenyl)methyl]-1-oxo-3H-isoindole-5-carboxamide
CID 58243523
2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]acetic acid
CID 174188826
3-[(4-methoxyphenyl)methyl]-1-methyl-4-oxo-2H-quinazoline-6-carboxylic acid
CID 22482139
N-ethyl-6-fluoro-2-[(4-methoxyphenyl)methyl]-1-oxo-3H-isoindole-5-carboxamide
CID 70246920
2-[(4-methoxyphenyl)methyl]-5-(3-methylbutanoyl)-3H-isoindol-1-one
CID 58243705
3,10,17,24-tetrakis[(4-methoxyphenyl)methyl]-3,10,17,24-tetrazapentacyclo[24.2.2.25,8.212,15.219,22]hexatriaconta-1(29),5,7,12,14,19(32),20,22(31),26(30),27,33,35-dodecaene-2,9,16,23-tetrone
CID 132575390
N-methoxy-N,3-dimethyl-4-(trifluoromethyl)benzamide
CID 86086315
1,4-bis[(4-methoxyphenyl)methyl]-3-methylidenepiperazine-2,5-dione
CID 91314471
N-methoxy-2-[(4-methoxyphenyl)methyl]-N-methylpyrazole-3-carboxamide
CID 87192160
N-[4-[(5,6-dibromo-7-methoxy-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 169261095
N-methoxy-1-(4-methoxyphenyl)-N-methyl-6-oxopyridine-3-carboxamide
CID 91955056

Frequently Asked Questions

What is the IUPAC name of N-methoxy-2-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carboxamide?
The IUPAC name of N-methoxy-2-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carboxamide (CID 169179758) is N-methoxy-2-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carboxamide.
What is the SMILES notation for N-methoxy-2-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carboxamide?
The canonical SMILES for N-methoxy-2-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carboxamide is COc1ccc(CN2Cc3c(cc(C(=O)N(C)OC)cc3C(F)(F)F)C2=O)cc1.
What is the InChIKey of N-methoxy-2-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carboxamide?
The InChIKey is PXKPTWJTCLXDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-24(29-3)18(26)13-8-15-16(17(9-13)20(21,22)23)11-25(19(15)27)10-12-4-6-14(28-2)7-5-12/h4-9H,10-11H2,1-3H3.
What are the key properties of N-methoxy-2-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carboxamide?
N-methoxy-2-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carboxamide has a molecular weight of 408.38 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-2-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carboxamide is sourced from PubChem (CID 169179758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).