3-N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-1-N-phenylbenzene-1,3-dicarboxamide

C21H17F3N4O2 — CID 122517001

IUPAC3-N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-1-N-phenylbenzene-1,3-dicarboxamide
SMILESNCc1cc(NC(=O)c2cccc(C(=O)Nc3ccccc3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C21H17F3N4O2/c22-21(23,24)17-9-13(12-25)10-18(27-17)28-20(30)15-6-4-5-14(11-15)19(29)26-16-7-2-1-3-8-16/h1-11H,12,25H2,(H,26,29)(H,27,28,30)
InChIKeyBAWBDJOGCJAZML-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.06
Rot. Bonds5

About 3-N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-1-N-phenylbenzene-1,3-dicarboxamide

3-N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-1-N-phenylbenzene-1,3-dicarboxamide (PubChem CID 122517001) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is 3-N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-1-N-phenylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-1-N-phenylbenzene-1,3-dicarboxamide
PubChem CID122517001
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name3-N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-1-N-phenylbenzene-1,3-dicarboxamide
SMILESNCc1cc(NC(=O)c2cccc(C(=O)Nc3ccccc3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C21H17F3N4O2/c22-21(23,24)17-9-13(12-25)10-18(27-17)28-20(30)15-6-4-5-14(11-15)19(29)26-16-7-2-1-3-8-16/h1-11H,12,25H2,(H,26,29)(H,27,28,30)
InChIKeyBAWBDJOGCJAZML-UHFFFAOYSA-N
XLogP4.06
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-1-N-phenylbenzene-1,3-dicarboxamide 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-N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-1-N-phenylbenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-1-N-phenylbenzene-1,3-dicarboxamide (CID 122517001) is 3-N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-1-N-phenylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-1-N-phenylbenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-1-N-phenylbenzene-1,3-dicarboxamide is NCc1cc(NC(=O)c2cccc(C(=O)Nc3ccccc3)c2)nc(C(F)(F)F)c1.
What is the InChIKey of 3-N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-1-N-phenylbenzene-1,3-dicarboxamide?
The InChIKey is BAWBDJOGCJAZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c22-21(23,24)17-9-13(12-25)10-18(27-17)28-20(30)15-6-4-5-14(11-15)19(29)26-16-7-2-1-3-8-16/h1-11H,12,25H2,(H,26,29)(H,27,28,30).
What are the key properties of 3-N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-1-N-phenylbenzene-1,3-dicarboxamide?
3-N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-1-N-phenylbenzene-1,3-dicarboxamide has a molecular weight of 414.39 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-1-N-phenylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 122517001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).