3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-phenylbenzamide

C21H19F3N4O — CID 122517053

IUPAC3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-phenylbenzamide
SMILESNCc1cc(NCc2cccc(C(=O)Nc3ccccc3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)18-10-15(12-25)11-19(28-18)26-13-14-5-4-6-16(9-14)20(29)27-17-7-2-1-3-8-17/h1-11H,12-13,25H2,(H,26,28)(H,27,29)
InChIKeyXXAFCSLVTWGVEY-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.42
Rot. Bonds6

About 3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-phenylbenzamide

3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-phenylbenzamide (PubChem CID 122517053) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-phenylbenzamide.

Molecular Properties

Compound Name3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-phenylbenzamide
PubChem CID122517053
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-phenylbenzamide
SMILESNCc1cc(NCc2cccc(C(=O)Nc3ccccc3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)18-10-15(12-25)11-19(28-18)26-13-14-5-4-6-16(9-14)20(29)27-17-7-2-1-3-8-17/h1-11H,12-13,25H2,(H,26,28)(H,27,29)
InChIKeyXXAFCSLVTWGVEY-UHFFFAOYSA-N
XLogP4.42
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-phenylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-phenylbenzamide?
The IUPAC name of 3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-phenylbenzamide (CID 122517053) is 3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-phenylbenzamide.
What is the SMILES notation for 3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-phenylbenzamide?
The canonical SMILES for 3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-phenylbenzamide is NCc1cc(NCc2cccc(C(=O)Nc3ccccc3)c2)nc(C(F)(F)F)c1.
What is the InChIKey of 3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-phenylbenzamide?
The InChIKey is XXAFCSLVTWGVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c22-21(23,24)18-10-15(12-25)11-19(28-18)26-13-14-5-4-6-16(9-14)20(29)27-17-7-2-1-3-8-17/h1-11H,12-13,25H2,(H,26,28)(H,27,29).
What are the key properties of 3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-phenylbenzamide?
3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-phenylbenzamide has a molecular weight of 400.40 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-phenylbenzamide is sourced from PubChem (CID 122517053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).