2-methyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazole-3-carboxamide

C21H18F3N3O3 — CID 45244111

IUPAC2-methyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NCC1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1
InChIInChI=1S/C21H18F3N3O3/c1-27-18(7-8-26-27)20(28)25-12-17-11-15-9-14(5-6-19(15)29-17)13-3-2-4-16(10-13)30-21(22,23)24/h2-10,17H,11-12H2,1H3,(H,25,28)
InChIKeyOSMBJGXOQRIQEM-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.72
Rot. Bonds5

About 2-methyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazole-3-carboxamide

2-methyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazole-3-carboxamide (PubChem CID 45244111) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 2-methyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazole-3-carboxamide
PubChem CID45244111
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name2-methyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NCC1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1
InChIInChI=1S/C21H18F3N3O3/c1-27-18(7-8-26-27)20(28)25-12-17-11-15-9-14(5-6-19(15)29-17)13-3-2-4-16(10-13)30-21(22,23)24/h2-10,17H,11-12H2,1H3,(H,25,28)
InChIKeyOSMBJGXOQRIQEM-UHFFFAOYSA-N
XLogP3.72
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 2-methyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazole-3-carboxamide (CID 45244111) is 2-methyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-methyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazole-3-carboxamide is Cn1nccc1C(=O)NCC1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1.
What is the InChIKey of 2-methyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazole-3-carboxamide?
The InChIKey is OSMBJGXOQRIQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-27-18(7-8-26-27)20(28)25-12-17-11-15-9-14(5-6-19(15)29-17)13-3-2-4-16(10-13)30-21(22,23)24/h2-10,17H,11-12H2,1H3,(H,25,28).
What are the key properties of 2-methyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazole-3-carboxamide?
2-methyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazole-3-carboxamide has a molecular weight of 417.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 45244111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).