4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide

C21H21F3N2O5 — CID 175480449

IUPAC4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3cccnc3C(F)(F)F)c(C(C)(CO)CO)c2c1C(N)=O
InChIInChI=1S/C21H21F3N2O5/c1-11-15(19(25)29)16-13(31-11)5-6-14(17(16)20(2,9-27)10-28)30-8-12-4-3-7-26-18(12)21(22,23)24/h3-7,27-28H,8-10H2,1-2H3,(H2,25,29)
InChIKeyLECKZTAEACAMDT-UHFFFAOYSA-N
MW438.40 g/mol
LogP3.08
Rot. Bonds7

About 4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide

4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide (PubChem CID 175480449) has the molecular formula C21H21F3N2O5 and a molecular weight of 438.40 g/mol. Its IUPAC name is 4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide
PubChem CID175480449
Molecular FormulaC21H21F3N2O5
Molecular Weight438.40 g/mol
Exact Mass438.14
IUPAC Name4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3cccnc3C(F)(F)F)c(C(C)(CO)CO)c2c1C(N)=O
InChIInChI=1S/C21H21F3N2O5/c1-11-15(19(25)29)16-13(31-11)5-6-14(17(16)20(2,9-27)10-28)30-8-12-4-3-7-26-18(12)21(22,23)24/h3-7,27-28H,8-10H2,1-2H3,(H2,25,29)
InChIKeyLECKZTAEACAMDT-UHFFFAOYSA-N
XLogP3.08
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide?
The IUPAC name of 4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide (CID 175480449) is 4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide?
The canonical SMILES for 4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide is Cc1oc2ccc(OCc3cccnc3C(F)(F)F)c(C(C)(CO)CO)c2c1C(N)=O.
What is the InChIKey of 4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide?
The InChIKey is LECKZTAEACAMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O5/c1-11-15(19(25)29)16-13(31-11)5-6-14(17(16)20(2,9-27)10-28)30-8-12-4-3-7-26-18(12)21(22,23)24/h3-7,27-28H,8-10H2,1-2H3,(H2,25,29).
What are the key properties of 4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide?
4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide has a molecular weight of 438.40 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 175480449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).