4-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[(3-methyltriazol-4-yl)methoxy]-1-benzofuran-3-carboxamide

C19H21F2N5O3 — CID 175480370

IUPAC4-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[(3-methyltriazol-4-yl)methoxy]-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3cnnn3C)c(C3CCNCC3(F)F)c2c1C(N)=O
InChIInChI=1S/C19H21F2N5O3/c1-10-15(18(22)27)17-14(29-10)4-3-13(28-8-11-7-24-25-26(11)2)16(17)12-5-6-23-9-19(12,20)21/h3-4,7,12,23H,5-6,8-9H2,1-2H3,(H2,22,27)
InChIKeyVMIUXXHOUCAERG-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.26
Rot. Bonds5

About 4-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[(3-methyltriazol-4-yl)methoxy]-1-benzofuran-3-carboxamide

4-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[(3-methyltriazol-4-yl)methoxy]-1-benzofuran-3-carboxamide (PubChem CID 175480370) has the molecular formula C19H21F2N5O3 and a molecular weight of 405.41 g/mol. Its IUPAC name is 4-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[(3-methyltriazol-4-yl)methoxy]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name4-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[(3-methyltriazol-4-yl)methoxy]-1-benzofuran-3-carboxamide
PubChem CID175480370
Molecular FormulaC19H21F2N5O3
Molecular Weight405.41 g/mol
Exact Mass405.16
IUPAC Name4-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[(3-methyltriazol-4-yl)methoxy]-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3cnnn3C)c(C3CCNCC3(F)F)c2c1C(N)=O
InChIInChI=1S/C19H21F2N5O3/c1-10-15(18(22)27)17-14(29-10)4-3-13(28-8-11-7-24-25-26(11)2)16(17)12-5-6-23-9-19(12,20)21/h3-4,7,12,23H,5-6,8-9H2,1-2H3,(H2,22,27)
InChIKeyVMIUXXHOUCAERG-UHFFFAOYSA-N
XLogP2.26
TPSA108.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[(3-methyltriazol-4-yl)methoxy]-1-benzofuran-3-carboxamide?
The IUPAC name of 4-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[(3-methyltriazol-4-yl)methoxy]-1-benzofuran-3-carboxamide (CID 175480370) is 4-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[(3-methyltriazol-4-yl)methoxy]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 4-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[(3-methyltriazol-4-yl)methoxy]-1-benzofuran-3-carboxamide?
The canonical SMILES for 4-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[(3-methyltriazol-4-yl)methoxy]-1-benzofuran-3-carboxamide is Cc1oc2ccc(OCc3cnnn3C)c(C3CCNCC3(F)F)c2c1C(N)=O.
What is the InChIKey of 4-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[(3-methyltriazol-4-yl)methoxy]-1-benzofuran-3-carboxamide?
The InChIKey is VMIUXXHOUCAERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O3/c1-10-15(18(22)27)17-14(29-10)4-3-13(28-8-11-7-24-25-26(11)2)16(17)12-5-6-23-9-19(12,20)21/h3-4,7,12,23H,5-6,8-9H2,1-2H3,(H2,22,27).
What are the key properties of 4-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[(3-methyltriazol-4-yl)methoxy]-1-benzofuran-3-carboxamide?
4-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[(3-methyltriazol-4-yl)methoxy]-1-benzofuran-3-carboxamide has a molecular weight of 405.41 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[(3-methyltriazol-4-yl)methoxy]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 175480370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).