N,N-dimethyl-3-[[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]methyl]benzamide

C21H17F3N4O3 — CID 134537777

IUPACN,N-dimethyl-3-[[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]methyl]benzamide
SMILESCN(C)C(=O)c1cccc(CN2Cc3ccc(-c4noc(C(F)(F)F)n4)cc3C2=O)c1
InChIInChI=1S/C21H17F3N4O3/c1-27(2)18(29)14-5-3-4-12(8-14)10-28-11-15-7-6-13(9-16(15)19(28)30)17-25-20(31-26-17)21(22,23)24/h3-9H,10-11H2,1-2H3
InChIKeyKMIGNRUNWMMPHR-UHFFFAOYSA-N
MW430.39 g/mol
LogP3.61
Rot. Bonds4

About N,N-dimethyl-3-[[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]methyl]benzamide

N,N-dimethyl-3-[[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]methyl]benzamide (PubChem CID 134537777) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is N,N-dimethyl-3-[[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]methyl]benzamide
PubChem CID134537777
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC NameN,N-dimethyl-3-[[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]methyl]benzamide
SMILESCN(C)C(=O)c1cccc(CN2Cc3ccc(-c4noc(C(F)(F)F)n4)cc3C2=O)c1
InChIInChI=1S/C21H17F3N4O3/c1-27(2)18(29)14-5-3-4-12(8-14)10-28-11-15-7-6-13(9-16(15)19(28)30)17-25-20(31-26-17)21(22,23)24/h3-9H,10-11H2,1-2H3
InChIKeyKMIGNRUNWMMPHR-UHFFFAOYSA-N
XLogP3.61
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methoxy-4-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
CID 134537709
N,N-dimethyl-3-[[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]methyl]benzamide
CID 171928284
N,N-dimethyl-3-oxo-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carboxamide
CID 129188265
2-[(3S,4R)-1-benzoyl-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
CID 140767376
2-benzyl-3,3-dimethyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]isoindol-1-one
CID 134537749
N-ethyl-4-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]-3-phenylpiperidine-1-carboxamide
CID 140767370
N,N-dimethyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxamide
CID 137412737
2-[1-(4-fluorophenyl)ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
CID 134537714
2-[(3S,4R)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
CID 126485416
1-[3-[N-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]azetidin-1-yl]-2-phenylethanone
CID 146461648
ethyl 1-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylate
CID 164540086
N-[(1R,2R)-1-methyl-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide
CID 140767346

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]methyl]benzamide?
The IUPAC name of N,N-dimethyl-3-[[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]methyl]benzamide (CID 134537777) is N,N-dimethyl-3-[[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]methyl]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]methyl]benzamide?
The canonical SMILES for N,N-dimethyl-3-[[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]methyl]benzamide is CN(C)C(=O)c1cccc(CN2Cc3ccc(-c4noc(C(F)(F)F)n4)cc3C2=O)c1.
What is the InChIKey of N,N-dimethyl-3-[[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]methyl]benzamide?
The InChIKey is KMIGNRUNWMMPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c1-27(2)18(29)14-5-3-4-12(8-14)10-28-11-15-7-6-13(9-16(15)19(28)30)17-25-20(31-26-17)21(22,23)24/h3-9H,10-11H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]methyl]benzamide?
N,N-dimethyl-3-[[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]methyl]benzamide has a molecular weight of 430.39 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]methyl]benzamide is sourced from PubChem (CID 134537777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).