5-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C21H18F3N3O3 — CID 10273444

IUPAC5-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1c(C(=O)Nn2c(C)cnc2-c2ccccc2C(F)(F)F)ccc2c1OCCO2
InChIInChI=1S/C21H18F3N3O3/c1-12-11-25-19(15-5-3-4-6-16(15)21(22,23)24)27(12)26-20(28)14-7-8-17-18(13(14)2)30-10-9-29-17/h3-8,11H,9-10H2,1-2H3,(H,26,28)
InChIKeyQVNMPTNJKIPOEY-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.34
Rot. Bonds3

About 5-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

5-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 10273444) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 5-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID10273444
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name5-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1c(C(=O)Nn2c(C)cnc2-c2ccccc2C(F)(F)F)ccc2c1OCCO2
InChIInChI=1S/C21H18F3N3O3/c1-12-11-25-19(15-5-3-4-6-16(15)21(22,23)24)27(12)26-20(28)14-7-8-17-18(13(14)2)30-10-9-29-17/h3-8,11H,9-10H2,1-2H3,(H,26,28)
InChIKeyQVNMPTNJKIPOEY-UHFFFAOYSA-N
XLogP4.34
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)-2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamide
CID 44590157
3,4-dimethoxy-N-[(E)-(2-methylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzamide
CID 71451777
N-[2-(2-Chlorophenyl)-4-Methyl-5-(1-Methylethyl)-1h-Imidazol-1-Yl]-5-Methyl-2,3-Dihydro-1,4-Benzodioxine-6-Carboxamide
CID 10180805
7-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 90648201
2-ethyl-N-[2-(4-fluorophenyl)-5-(2-sulfonyl-1H-pyrimidin-6-yl)imidazol-1-yl]-3,4-dimethoxybenzamide
CID 88104519
US20260055079, Example 110
CID 169220372
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 171928544
N-[2-(2-chloro-6-fluorophenyl)-5-methylimidazol-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 10293604
N-(benzimidazol-1-yl)-4-(difluoromethoxy)-3-methoxybenzamide
CID 17465010
N'-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]-4-fluorobenzohydrazide
CID 24459326
N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbohydrazide
CID 40073817
4-(difluoromethoxy)-3-methoxy-N-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzamide
CID 56184679

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of 5-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 10273444) is 5-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for 5-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for 5-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1c(C(=O)Nn2c(C)cnc2-c2ccccc2C(F)(F)F)ccc2c1OCCO2.
What is the InChIKey of 5-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is QVNMPTNJKIPOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-12-11-25-19(15-5-3-4-6-16(15)21(22,23)24)27(12)26-20(28)14-7-8-17-18(13(14)2)30-10-9-29-17/h3-8,11H,9-10H2,1-2H3,(H,26,28).
What are the key properties of 5-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
5-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 417.39 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 10273444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).