4-[5-(aminomethyl)-2-pyridinyl]-N-(4-fluorophenyl)benzamide;2,2,2-trifluoroacetic acid

C21H17F4N3O3 — CID 172895144

IUPAC4-[5-(aminomethyl)-2-pyridinyl]-N-(4-fluorophenyl)benzamide;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(-c2ccc(C(=O)Nc3ccc(F)cc3)cc2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16FN3O.C2HF3O2/c20-16-6-8-17(9-7-16)23-19(24)15-4-2-14(3-5-15)18-10-1-13(11-21)12-22-18;3-2(4,5)1(6)7/h1-10,12H,11,21H2,(H,23,24);(H,6,7)
InChIKeyJQHXCFHNSCTSCJ-UHFFFAOYSA-N
MW435.38 g/mol
LogP4.23
Rot. Bonds4

About 4-[5-(aminomethyl)-2-pyridinyl]-N-(4-fluorophenyl)benzamide;2,2,2-trifluoroacetic acid

4-[5-(aminomethyl)-2-pyridinyl]-N-(4-fluorophenyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 172895144) has the molecular formula C21H17F4N3O3 and a molecular weight of 435.38 g/mol. Its IUPAC name is 4-[5-(aminomethyl)-2-pyridinyl]-N-(4-fluorophenyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[5-(aminomethyl)-2-pyridinyl]-N-(4-fluorophenyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID172895144
Molecular FormulaC21H17F4N3O3
Molecular Weight435.38 g/mol
Exact Mass435.12
IUPAC Name4-[5-(aminomethyl)-2-pyridinyl]-N-(4-fluorophenyl)benzamide;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(-c2ccc(C(=O)Nc3ccc(F)cc3)cc2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16FN3O.C2HF3O2/c20-16-6-8-17(9-7-16)23-19(24)15-4-2-14(3-5-15)18-10-1-13(11-21)12-22-18;3-2(4,5)1(6)7/h1-10,12H,11,21H2,(H,23,24);(H,6,7)
InChIKeyJQHXCFHNSCTSCJ-UHFFFAOYSA-N
XLogP4.23
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethyl)-2-pyridinyl]-N-(4-fluorophenyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[5-(aminomethyl)-2-pyridinyl]-N-(4-fluorophenyl)benzamide;2,2,2-trifluoroacetic acid (CID 172895144) is 4-[5-(aminomethyl)-2-pyridinyl]-N-(4-fluorophenyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[5-(aminomethyl)-2-pyridinyl]-N-(4-fluorophenyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[5-(aminomethyl)-2-pyridinyl]-N-(4-fluorophenyl)benzamide;2,2,2-trifluoroacetic acid is NCc1ccc(-c2ccc(C(=O)Nc3ccc(F)cc3)cc2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[5-(aminomethyl)-2-pyridinyl]-N-(4-fluorophenyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is JQHXCFHNSCTSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O.C2HF3O2/c20-16-6-8-17(9-7-16)23-19(24)15-4-2-14(3-5-15)18-10-1-13(11-21)12-22-18;3-2(4,5)1(6)7/h1-10,12H,11,21H2,(H,23,24);(H,6,7).
What are the key properties of 4-[5-(aminomethyl)-2-pyridinyl]-N-(4-fluorophenyl)benzamide;2,2,2-trifluoroacetic acid?
4-[5-(aminomethyl)-2-pyridinyl]-N-(4-fluorophenyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 435.38 g/mol, XLogP of 4.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(aminomethyl)-2-pyridinyl]-N-(4-fluorophenyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172895144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).