4-[(1S)-1-[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid

C21H16ClFN2O4 — CID 11683088

IUPAC4-[(1S)-1-[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(Cl)cnc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H16ClFN2O4/c1-12(13-2-4-14(5-3-13)21(27)28)25-19(26)18-10-15(22)11-24-20(18)29-17-8-6-16(23)7-9-17/h2-12H,1H3,(H,25,26)(H,27,28)/t12-/m0/s1
InChIKeyKQRDIJJCEPLGDK-LBPRGKRZSA-N
MW414.82 g/mol
LogP4.86
Rot. Bonds6

About 4-[(1S)-1-[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 11683088) has the molecular formula C21H16ClFN2O4 and a molecular weight of 414.82 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID11683088
Molecular FormulaC21H16ClFN2O4
Molecular Weight414.82 g/mol
Exact Mass414.08
IUPAC Name4-[(1S)-1-[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(Cl)cnc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H16ClFN2O4/c1-12(13-2-4-14(5-3-13)21(27)28)25-19(26)18-10-15(22)11-24-20(18)29-17-8-6-16(23)7-9-17/h2-12H,1H3,(H,25,26)(H,27,28)/t12-/m0/s1
InChIKeyKQRDIJJCEPLGDK-LBPRGKRZSA-N
XLogP4.86
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid (CID 11683088) is 4-[(1S)-1-[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(Cl)cnc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is KQRDIJJCEPLGDK-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H16ClFN2O4/c1-12(13-2-4-14(5-3-13)21(27)28)25-19(26)18-10-15(22)11-24-20(18)29-17-8-6-16(23)7-9-17/h2-12H,1H3,(H,25,26)(H,27,28)/t12-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 414.82 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-chloro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 11683088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).