4-(3-phenylpropanoylamino)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C17H15F3N2O5 — CID 167945350

IUPAC4-(3-phenylpropanoylamino)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1ccccc1)Nc1ccnc(C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H14N2O3.C2HF3O2/c18-14(7-6-11-4-2-1-3-5-11)17-12-8-9-16-13(10-12)15(19)20;3-2(4,5)1(6)7/h1-5,8-10H,6-7H2,(H,19,20)(H,16,17,18);(H,6,7)
InChIKeyPHSXAVUIDBWQSK-UHFFFAOYSA-N
MW384.31 g/mol
LogP2.98
Rot. Bonds5

About 4-(3-phenylpropanoylamino)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid

4-(3-phenylpropanoylamino)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167945350) has the molecular formula C17H15F3N2O5 and a molecular weight of 384.31 g/mol. Its IUPAC name is 4-(3-phenylpropanoylamino)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(3-phenylpropanoylamino)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167945350
Molecular FormulaC17H15F3N2O5
Molecular Weight384.31 g/mol
Exact Mass384.09
IUPAC Name4-(3-phenylpropanoylamino)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1ccccc1)Nc1ccnc(C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H14N2O3.C2HF3O2/c18-14(7-6-11-4-2-1-3-5-11)17-12-8-9-16-13(10-12)15(19)20;3-2(4,5)1(6)7/h1-5,8-10H,6-7H2,(H,19,20)(H,16,17,18);(H,6,7)
InChIKeyPHSXAVUIDBWQSK-UHFFFAOYSA-N
XLogP2.98
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-methylphenyl)propanoylamino]pyridine-2-carboxylic acid
CID 63650622
4-[3-(2-methylphenyl)propanoylamino]pyridine-2-carboxylic acid
CID 63651301
4-[(2-benzylsulfanylacetyl)amino]pyridine-2-carboxylic acid
CID 63650192
4-[(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylic acid
CID 63651413
4-[3-(2,2,2-trifluoroethoxy)propanoylamino]pyridine-2-carboxylic acid
CID 63650013
N-[2-(aminomethyl)pyrimidin-5-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 167830705
4-(3-phenylpropanoylamino)benzoic acid
CID 10492186
4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]pyridine-2-carboxylic acid
CID 63651197
4-(3-propoxypropanoylamino)pyridine-2-carboxylic acid
CID 63651324
3-(3-phenylpropanoylamino)pyrazine-2-carboxylic acid
CID 63261894
4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]pyridine-2-carboxylic acid
CID 103309187
N-isoquinolin-6-yl-3-phenylpropanamide
CID 24999503

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylpropanoylamino)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(3-phenylpropanoylamino)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167945350) is 4-(3-phenylpropanoylamino)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(3-phenylpropanoylamino)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(3-phenylpropanoylamino)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(CCc1ccccc1)Nc1ccnc(C(=O)O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(3-phenylpropanoylamino)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PHSXAVUIDBWQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3.C2HF3O2/c18-14(7-6-11-4-2-1-3-5-11)17-12-8-9-16-13(10-12)15(19)20;3-2(4,5)1(6)7/h1-5,8-10H,6-7H2,(H,19,20)(H,16,17,18);(H,6,7).
What are the key properties of 4-(3-phenylpropanoylamino)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
4-(3-phenylpropanoylamino)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 384.31 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylpropanoylamino)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167945350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).