4-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide

C21H19F3N2O4 — CID 175480674

IUPAC4-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3cccnc3C(F)(F)F)c(C3(CO)CC3)c2c1C(N)=O
InChIInChI=1S/C21H19F3N2O4/c1-11-15(19(25)28)16-13(30-11)4-5-14(17(16)20(10-27)6-7-20)29-9-12-3-2-8-26-18(12)21(22,23)24/h2-5,8,27H,6-7,9-10H2,1H3,(H2,25,28)
InChIKeyVWWOHQQXGFWMBX-UHFFFAOYSA-N
MW420.39 g/mol
LogP3.86
Rot. Bonds6

About 4-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide

4-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide (PubChem CID 175480674) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is 4-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name4-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide
PubChem CID175480674
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name4-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3cccnc3C(F)(F)F)c(C3(CO)CC3)c2c1C(N)=O
InChIInChI=1S/C21H19F3N2O4/c1-11-15(19(25)28)16-13(30-11)4-5-14(17(16)20(10-27)6-7-20)29-9-12-3-2-8-26-18(12)21(22,23)24/h2-5,8,27H,6-7,9-10H2,1H3,(H2,25,28)
InChIKeyVWWOHQQXGFWMBX-UHFFFAOYSA-N
XLogP3.86
TPSA98.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide
CID 175480244
4-[3-(hydroxymethyl)oxolan-3-yl]-5-[(2-methoxy-3-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide
CID 175480519
4-(5,5-difluoropiperidin-3-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide
CID 175480621
4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxamide
CID 175480350
4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-1-benzofuran-3-carboxamide
CID 175480271
4-(3,3-difluoropiperidin-4-yl)-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-2,3-dicarboxamide
CID 175480364
4-[3-(hydroxymethyl)oxolan-3-yl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 175480352
4-(1,3-dihydroxy-2-methylpropan-2-yl)-5-[(2-methoxy-3-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide
CID 175480277
4-chloro-N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide
CID 169222061
N-[3-(hydroxymethyl)oxan-3-yl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide
CID 163380438
4-(1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl)-2-methyl-5-(pyridin-2-ylmethoxy)-1-benzofuran-3-carboxamide
CID 175480235
ethane;methyl 2-[[1-[2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-yl]cyclopropyl]amino]acetate
CID 170599471

Frequently Asked Questions

What is the IUPAC name of 4-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide?
The IUPAC name of 4-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide (CID 175480674) is 4-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 4-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide?
The canonical SMILES for 4-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide is Cc1oc2ccc(OCc3cccnc3C(F)(F)F)c(C3(CO)CC3)c2c1C(N)=O.
What is the InChIKey of 4-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide?
The InChIKey is VWWOHQQXGFWMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c1-11-15(19(25)28)16-13(30-11)4-5-14(17(16)20(10-27)6-7-20)29-9-12-3-2-8-26-18(12)21(22,23)24/h2-5,8,27H,6-7,9-10H2,1H3,(H2,25,28).
What are the key properties of 4-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide?
4-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide has a molecular weight of 420.39 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 175480674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).