4-[(3-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutanoic acid

C17H17FN2O3 — CID 651073

IUPAC4-[(3-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(Cc1cccnc1)Cc1cccc(F)c1
InChIInChI=1S/C17H17FN2O3/c18-15-5-1-3-13(9-15)11-20(16(21)6-7-17(22)23)12-14-4-2-8-19-10-14/h1-5,8-10H,6-7,11-12H2,(H,22,23)
InChIKeyCLTYJNKBJYAQSI-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.61
Rot. Bonds7

About 4-[(3-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutanoic acid

4-[(3-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutanoic acid (PubChem CID 651073) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutanoic acid
PubChem CID651073
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name4-[(3-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(Cc1cccnc1)Cc1cccc(F)c1
InChIInChI=1S/C17H17FN2O3/c18-15-5-1-3-13(9-15)11-20(16(21)6-7-17(22)23)12-14-4-2-8-19-10-14/h1-5,8-10H,6-7,11-12H2,(H,22,23)
InChIKeyCLTYJNKBJYAQSI-UHFFFAOYSA-N
XLogP2.61
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoic acid
CID 82324870
2-(3-fluorophenyl)-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 110724716
3-[propanoyl(pyridin-3-ylmethyl)amino]propanoic acid
CID 82323263
3-[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanoic acid
CID 82327660
3-ethoxy-N-ethyl-N-[(3-fluorophenyl)methyl]-4-(pyridin-3-ylmethoxy)benzamide
CID 46588810
N-[(4-ethylphenyl)methyl]-3-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 55595750
3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4160320
1,1-diethyl-3-(3-fluorophenyl)-3-(pyridin-3-ylmethyl)urea
CID 110360744
3-[[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69428468
sodium;hydride;5-[methyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 173402275
N-(3-fluorophenyl)-N-methyl-2-pyridin-3-ylacetamide
CID 71916629
1-[(3-fluorophenyl)methyl]-1-methyl-3-pyridin-3-ylurea
CID 17403084

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(3-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutanoic acid (CID 651073) is 4-[(3-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(Cc1cccnc1)Cc1cccc(F)c1.
What is the InChIKey of 4-[(3-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutanoic acid?
The InChIKey is CLTYJNKBJYAQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c18-15-5-1-3-13(9-15)11-20(16(21)6-7-17(22)23)12-14-4-2-8-19-10-14/h1-5,8-10H,6-7,11-12H2,(H,22,23).
What are the key properties of 4-[(3-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutanoic acid?
4-[(3-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutanoic acid has a molecular weight of 316.33 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 651073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).