1-N-(pyridin-4-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide

C21H16F3N3O2 — CID 109055233

IUPAC1-N-(pyridin-4-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
SMILESO=C(NCc1ccncc1)c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H16F3N3O2/c22-21(23,24)17-5-2-6-18(12-17)27-20(29)16-4-1-3-15(11-16)19(28)26-13-14-7-9-25-10-8-14/h1-12H,13H2,(H,26,28)(H,27,29)
InChIKeyFXNQHVJARXJZNB-UHFFFAOYSA-N
MW399.37 g/mol
LogP4.28
Rot. Bonds5

About 1-N-(pyridin-4-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide

1-N-(pyridin-4-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide (PubChem CID 109055233) has the molecular formula C21H16F3N3O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is 1-N-(pyridin-4-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-(pyridin-4-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
PubChem CID109055233
Molecular FormulaC21H16F3N3O2
Molecular Weight399.37 g/mol
Exact Mass399.12
IUPAC Name1-N-(pyridin-4-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
SMILESO=C(NCc1ccncc1)c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H16F3N3O2/c22-21(23,24)17-5-2-6-18(12-17)27-20(29)16-4-1-3-15(11-16)19(28)26-13-14-7-9-25-10-8-14/h1-12H,13H2,(H,26,28)(H,27,29)
InChIKeyFXNQHVJARXJZNB-UHFFFAOYSA-N
XLogP4.28
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-benzyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109046746
N-(pyridin-4-ylmethyl)-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109158163
1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2807300
3-N-(4-chlorophenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
CID 109055212
N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 12883301
3-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzene-1,3-dicarboxamide
CID 46577065
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
1-N-[2-(dimethylamino)ethyl]-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109053234
3-N-benzyl-5-N-[4-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 109105061
4-(pyridin-4-ylmethylamino)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109213474
2-(benzylamino)-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 109169562

Frequently Asked Questions

What is the IUPAC name of 1-N-(pyridin-4-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-(pyridin-4-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide (CID 109055233) is 1-N-(pyridin-4-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-(pyridin-4-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-(pyridin-4-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide is O=C(NCc1ccncc1)c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-N-(pyridin-4-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The InChIKey is FXNQHVJARXJZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c22-21(23,24)17-5-2-6-18(12-17)27-20(29)16-4-1-3-15(11-16)19(28)26-13-14-7-9-25-10-8-14/h1-12H,13H2,(H,26,28)(H,27,29).
What are the key properties of 1-N-(pyridin-4-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
1-N-(pyridin-4-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide has a molecular weight of 399.37 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(pyridin-4-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 109055233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).