2-fluoro-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]benzoic acid

C19H19FN2O3 — CID 166247937

IUPAC2-fluoro-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cc(NCc2ccc(C(=O)N3CCCC3)cc2)ccc1F
InChIInChI=1S/C19H19FN2O3/c20-17-8-7-15(11-16(17)19(24)25)21-12-13-3-5-14(6-4-13)18(23)22-9-1-2-10-22/h3-8,11,21H,1-2,9-10,12H2,(H,24,25)
InChIKeyCTRHTRYIUPYMPM-UHFFFAOYSA-N
MW342.37 g/mol
LogP3.37
Rot. Bonds5

About 2-fluoro-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]benzoic acid

2-fluoro-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]benzoic acid (PubChem CID 166247937) has the molecular formula C19H19FN2O3 and a molecular weight of 342.37 g/mol. Its IUPAC name is 2-fluoro-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]benzoic acid
PubChem CID166247937
Molecular FormulaC19H19FN2O3
Molecular Weight342.37 g/mol
Exact Mass342.14
IUPAC Name2-fluoro-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cc(NCc2ccc(C(=O)N3CCCC3)cc2)ccc1F
InChIInChI=1S/C19H19FN2O3/c20-17-8-7-15(11-16(17)19(24)25)21-12-13-3-5-14(6-4-13)18(23)22-9-1-2-10-22/h3-8,11,21H,1-2,9-10,12H2,(H,24,25)
InChIKeyCTRHTRYIUPYMPM-UHFFFAOYSA-N
XLogP3.37
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(4-cyclopropyl-3-fluoroanilino)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 119047392
2-fluoro-5-[(4-nitrophenyl)methylamino]benzoic acid
CID 43727806
2-fluoro-5-(furan-3-ylmethylamino)benzoic acid
CID 63204868
[4-[[(2-chloro-4-pyridinyl)amino]methyl]phenyl]-piperidin-1-ylmethanone
CID 133373184
2-fluoro-5-(1H-pyrrol-3-ylmethylamino)benzoic acid
CID 66410049
2-[(4-fluorophenyl)methylamino]-N-[4-(piperidine-1-carbonyl)phenyl]acetamide
CID 24792509
[5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133272125
[4-[[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]methyl]phenyl]-piperidin-1-ylmethanone
CID 137336198
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2-fluorobenzoic acid
CID 67171770
2-fluoro-N-[2-oxo-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]ethyl]benzamide
CID 18153747
2-(4-chlorophenyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 17173032
5-[[1-(cyclobutylmethyl)pyrazol-4-yl]methylamino]-2-fluorobenzoic acid
CID 166257992

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]benzoic acid?
The IUPAC name of 2-fluoro-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]benzoic acid (CID 166247937) is 2-fluoro-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]benzoic acid?
The canonical SMILES for 2-fluoro-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]benzoic acid is O=C(O)c1cc(NCc2ccc(C(=O)N3CCCC3)cc2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]benzoic acid?
The InChIKey is CTRHTRYIUPYMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3/c20-17-8-7-15(11-16(17)19(24)25)21-12-13-3-5-14(6-4-13)18(23)22-9-1-2-10-22/h3-8,11,21H,1-2,9-10,12H2,(H,24,25).
What are the key properties of 2-fluoro-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]benzoic acid?
2-fluoro-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]benzoic acid has a molecular weight of 342.37 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]benzoic acid is sourced from PubChem (CID 166247937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).