5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide

C24H25F3N2O3 — CID 18593786

IUPAC5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(O)c(CN3CCC(C)CC3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F3N2O3/c1-14-8-10-29(11-9-14)13-18-19(30)6-7-20-22(18)21(15(2)32-20)23(31)28-17-5-3-4-16(12-17)24(25,26)27/h3-7,12,14,30H,8-11,13H2,1-2H3,(H,28,31)
InChIKeyCSEXFKBCUJAUMQ-UHFFFAOYSA-N
MW446.47 g/mol
LogP5.95
Rot. Bonds4

About 5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide

5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 18593786) has the molecular formula C24H25F3N2O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide
PubChem CID18593786
Molecular FormulaC24H25F3N2O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(O)c(CN3CCC(C)CC3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F3N2O3/c1-14-8-10-29(11-9-14)13-18-19(30)6-7-20-22(18)21(15(2)32-20)23(31)28-17-5-3-4-16(12-17)24(25,26)27/h3-7,12,14,30H,8-11,13H2,1-2H3,(H,28,31)
InChIKeyCSEXFKBCUJAUMQ-UHFFFAOYSA-N
XLogP5.95
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-2-methyl-N-phenyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
CID 7539994
N-(3-chloro-2-methylphenyl)-5-hydroxy-2-methyl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide
CID 7540135
2-(4-methylpiperidin-1-yl)-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide
CID 108501324
6-(4-methylpiperidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109095520
3-[[2-[3-(4-methylpiperidine-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54842854
2,3,5,6-tetrafluoro-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 170317070
1-[4-(4-methylpiperidin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108992236
2-[4-(4-methylpiperidine-1-carbonyl)anilino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54830576
4-hydroxy-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide
CID 54713541
4-(4-methylpiperidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 109146317
2-[5-methoxy-2-[(4-methylpiperidin-1-yl)methyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 27603366
4-hydroxy-3-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 103955327

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide (CID 18593786) is 5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide is Cc1oc2ccc(O)c(CN3CCC(C)CC3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is CSEXFKBCUJAUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O3/c1-14-8-10-29(11-9-14)13-18-19(30)6-7-20-22(18)21(15(2)32-20)23(31)28-17-5-3-4-16(12-17)24(25,26)27/h3-7,12,14,30H,8-11,13H2,1-2H3,(H,28,31).
What are the key properties of 5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide?
5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 446.47 g/mol, XLogP of 5.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 18593786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).