3-(2-cyano-4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide

C24H20F3N3O2 — CID 58188244

IUPAC3-(2-cyano-4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(O)C(F)(F)F)c2)c(C#N)c1
InChIInChI=1S/C24H20F3N3O2/c1-14-3-6-21(20(7-14)11-28)17-8-18(22(31)24(25,26)27)10-19(9-17)23(32)30-13-16-5-4-15(2)29-12-16/h3-10,12,22,31H,13H2,1-2H3,(H,30,32)
InChIKeyXPRCALLUNSDFRX-UHFFFAOYSA-N
MW439.44 g/mol
LogP4.76
Rot. Bonds5

About 3-(2-cyano-4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide

3-(2-cyano-4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide (PubChem CID 58188244) has the molecular formula C24H20F3N3O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is 3-(2-cyano-4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide.

Molecular Properties

Compound Name3-(2-cyano-4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
PubChem CID58188244
Molecular FormulaC24H20F3N3O2
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Name3-(2-cyano-4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(O)C(F)(F)F)c2)c(C#N)c1
InChIInChI=1S/C24H20F3N3O2/c1-14-3-6-21(20(7-14)11-28)17-8-18(22(31)24(25,26)27)10-19(9-17)23(32)30-13-16-5-4-15(2)29-12-16/h3-10,12,22,31H,13H2,1-2H3,(H,30,32)
InChIKeyXPRCALLUNSDFRX-UHFFFAOYSA-N
XLogP4.76
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The IUPAC name of 3-(2-cyano-4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide (CID 58188244) is 3-(2-cyano-4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide.
What is the SMILES notation for 3-(2-cyano-4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The canonical SMILES for 3-(2-cyano-4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide is Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(O)C(F)(F)F)c2)c(C#N)c1.
What is the InChIKey of 3-(2-cyano-4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The InChIKey is XPRCALLUNSDFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2/c1-14-3-6-21(20(7-14)11-28)17-8-18(22(31)24(25,26)27)10-19(9-17)23(32)30-13-16-5-4-15(2)29-12-16/h3-10,12,22,31H,13H2,1-2H3,(H,30,32).
What are the key properties of 3-(2-cyano-4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
3-(2-cyano-4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide has a molecular weight of 439.44 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide is sourced from PubChem (CID 58188244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).