2-[2-[4-(3,5-dimethylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-6-carbonitrile

C27H24F3N5O — CID 134143846

IUPAC2-[2-[4-(3,5-dimethylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-6-carbonitrile
SMILESCC1CC(C)CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5ccc(C#N)cc5o4)n3)cc2)C1
InChIInChI=1S/C27H24F3N5O/c1-16-9-17(2)15-35(14-16)21-7-5-20(6-8-21)33-26-32-13-22(27(28,29)30)25(34-26)24-11-19-4-3-18(12-31)10-23(19)36-24/h3-8,10-11,13,16-17H,9,14-15H2,1-2H3,(H,32,33,34)
InChIKeyHIRAZOTVRKWBBH-UHFFFAOYSA-N
MW491.52 g/mol
LogP7.01
Rot. Bonds4

About 2-[2-[4-(3,5-dimethylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-6-carbonitrile

2-[2-[4-(3,5-dimethylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-6-carbonitrile (PubChem CID 134143846) has the molecular formula C27H24F3N5O and a molecular weight of 491.52 g/mol. Its IUPAC name is 2-[2-[4-(3,5-dimethylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-6-carbonitrile.

Molecular Properties

Compound Name2-[2-[4-(3,5-dimethylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-6-carbonitrile
PubChem CID134143846
Molecular FormulaC27H24F3N5O
Molecular Weight491.52 g/mol
Exact Mass491.19
IUPAC Name2-[2-[4-(3,5-dimethylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-6-carbonitrile
SMILESCC1CC(C)CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5ccc(C#N)cc5o4)n3)cc2)C1
InChIInChI=1S/C27H24F3N5O/c1-16-9-17(2)15-35(14-16)21-7-5-20(6-8-21)33-26-32-13-22(27(28,29)30)25(34-26)24-11-19-4-3-18(12-31)10-23(19)36-24/h3-8,10-11,13,16-17H,9,14-15H2,1-2H3,(H,32,33,34)
InChIKeyHIRAZOTVRKWBBH-UHFFFAOYSA-N
XLogP7.01
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.52
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,5-dimethylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-6-carbonitrile?
The IUPAC name of 2-[2-[4-(3,5-dimethylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-6-carbonitrile (CID 134143846) is 2-[2-[4-(3,5-dimethylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-6-carbonitrile.
What is the SMILES notation for 2-[2-[4-(3,5-dimethylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-6-carbonitrile?
The canonical SMILES for 2-[2-[4-(3,5-dimethylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-6-carbonitrile is CC1CC(C)CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5ccc(C#N)cc5o4)n3)cc2)C1.
What is the InChIKey of 2-[2-[4-(3,5-dimethylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-6-carbonitrile?
The InChIKey is HIRAZOTVRKWBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O/c1-16-9-17(2)15-35(14-16)21-7-5-20(6-8-21)33-26-32-13-22(27(28,29)30)25(34-26)24-11-19-4-3-18(12-31)10-23(19)36-24/h3-8,10-11,13,16-17H,9,14-15H2,1-2H3,(H,32,33,34).
What are the key properties of 2-[2-[4-(3,5-dimethylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-6-carbonitrile?
2-[2-[4-(3,5-dimethylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-6-carbonitrile has a molecular weight of 491.52 g/mol, XLogP of 7.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3,5-dimethylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-6-carbonitrile is sourced from PubChem (CID 134143846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).