3-(4-cyanophenyl)-4-methyl-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide

C26H22F3N3O2 — CID 25124442

IUPAC3-(4-cyanophenyl)-4-methyl-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCOCC3)c(C(F)(F)F)c2)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C26H22F3N3O2/c1-17-2-5-20(14-22(17)19-6-3-18(16-30)4-7-19)25(33)31-21-8-9-24(23(15-21)26(27,28)29)32-10-12-34-13-11-32/h2-9,14-15H,10-13H2,1H3,(H,31,33)
InChIKeyMHKVOQHDQWXLLG-UHFFFAOYSA-N
MW465.48 g/mol
LogP5.64
Rot. Bonds4

About 3-(4-cyanophenyl)-4-methyl-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide

3-(4-cyanophenyl)-4-methyl-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 25124442) has the molecular formula C26H22F3N3O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-4-methyl-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(4-cyanophenyl)-4-methyl-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide
PubChem CID25124442
Molecular FormulaC26H22F3N3O2
Molecular Weight465.48 g/mol
Exact Mass465.17
IUPAC Name3-(4-cyanophenyl)-4-methyl-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCOCC3)c(C(F)(F)F)c2)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C26H22F3N3O2/c1-17-2-5-20(14-22(17)19-6-3-18(16-30)4-7-19)25(33)31-21-8-9-24(23(15-21)26(27,28)29)32-10-12-34-13-11-32/h2-9,14-15H,10-13H2,1H3,(H,31,33)
InChIKeyMHKVOQHDQWXLLG-UHFFFAOYSA-N
XLogP5.64
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(4-cyanophenyl)-4-methyl-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(4-cyanophenyl)-4-methyl-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide (CID 25124442) is 3-(4-cyanophenyl)-4-methyl-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(4-cyanophenyl)-4-methyl-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(4-cyanophenyl)-4-methyl-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)c(C(F)(F)F)c2)cc1-c1ccc(C#N)cc1.
What is the InChIKey of 3-(4-cyanophenyl)-4-methyl-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is MHKVOQHDQWXLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O2/c1-17-2-5-20(14-22(17)19-6-3-18(16-30)4-7-19)25(33)31-21-8-9-24(23(15-21)26(27,28)29)32-10-12-34-13-11-32/h2-9,14-15H,10-13H2,1H3,(H,31,33).
What are the key properties of 3-(4-cyanophenyl)-4-methyl-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide?
3-(4-cyanophenyl)-4-methyl-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 465.48 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-4-methyl-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 25124442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).