4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide

C21H22F3N3O5 — CID 175480302

IUPAC4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3cn[nH]c3C(F)(F)F)c(C3(CO)CCOCC3)c2c1C(N)=O
InChIInChI=1S/C21H22F3N3O5/c1-11-15(19(25)29)16-13(32-11)2-3-14(17(16)20(10-28)4-6-30-7-5-20)31-9-12-8-26-27-18(12)21(22,23)24/h2-3,8,28H,4-7,9-10H2,1H3,(H2,25,29)(H,26,27)
InChIKeyKVYFULSKOUHHBU-UHFFFAOYSA-N
MW453.42 g/mol
LogP3.20
Rot. Bonds6

About 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide

4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide (PubChem CID 175480302) has the molecular formula C21H22F3N3O5 and a molecular weight of 453.42 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide
PubChem CID175480302
Molecular FormulaC21H22F3N3O5
Molecular Weight453.42 g/mol
Exact Mass453.15
IUPAC Name4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3cn[nH]c3C(F)(F)F)c(C3(CO)CCOCC3)c2c1C(N)=O
InChIInChI=1S/C21H22F3N3O5/c1-11-15(19(25)29)16-13(32-11)2-3-14(17(16)20(10-28)4-6-30-7-5-20)31-9-12-8-26-27-18(12)21(22,23)24/h2-3,8,28H,4-7,9-10H2,1H3,(H2,25,29)(H,26,27)
InChIKeyKVYFULSKOUHHBU-UHFFFAOYSA-N
XLogP3.20
TPSA123.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide?
The IUPAC name of 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide (CID 175480302) is 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide?
The canonical SMILES for 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide is Cc1oc2ccc(OCc3cn[nH]c3C(F)(F)F)c(C3(CO)CCOCC3)c2c1C(N)=O.
What is the InChIKey of 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide?
The InChIKey is KVYFULSKOUHHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O5/c1-11-15(19(25)29)16-13(32-11)2-3-14(17(16)20(10-28)4-6-30-7-5-20)31-9-12-8-26-27-18(12)21(22,23)24/h2-3,8,28H,4-7,9-10H2,1H3,(H2,25,29)(H,26,27).
What are the key properties of 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide?
4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide has a molecular weight of 453.42 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methoxy]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 175480302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).