N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C26H25F3N4O3 — CID 127046290

IUPACN-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(-c3ccc4c(c3)CCO4)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H25F3N4O3/c1-32-7-9-33(10-8-32)22-4-2-17(16-3-5-23-18(12-16)6-11-36-23)13-21(22)31-25(35)19-15-30-24(34)14-20(19)26(27,28)29/h2-5,12-15H,6-11H2,1H3,(H,30,34)(H,31,35)
InChIKeyUAMABNCJOIOIEH-UHFFFAOYSA-N
MW498.51 g/mol
LogP4.00
Rot. Bonds4

About N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 127046290) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID127046290
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC NameN-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(-c3ccc4c(c3)CCO4)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H25F3N4O3/c1-32-7-9-33(10-8-32)22-4-2-17(16-3-5-23-18(12-16)6-11-36-23)13-21(22)31-25(35)19-15-30-24(34)14-20(19)26(27,28)29/h2-5,12-15H,6-11H2,1H3,(H,30,34)(H,31,35)
InChIKeyUAMABNCJOIOIEH-UHFFFAOYSA-N
XLogP4.00
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 127046290) is N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CN1CCN(c2ccc(-c3ccc4c(c3)CCO4)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is UAMABNCJOIOIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c1-32-7-9-33(10-8-32)22-4-2-17(16-3-5-23-18(12-16)6-11-36-23)13-21(22)31-25(35)19-15-30-24(34)14-20(19)26(27,28)29/h2-5,12-15H,6-11H2,1H3,(H,30,34)(H,31,35).
What are the key properties of N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 498.51 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 127046290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).