4-[1-[[2-[(4-chlorophenoxy)methyl]-5-fluoropyridine-3-carbonyl]amino]ethyl]benzoic acid

C22H18ClFN2O4 — CID 75290936

IUPAC4-[1-[[2-[(4-chlorophenoxy)methyl]-5-fluoropyridine-3-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1cc(F)cnc1COc1ccc(Cl)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H18ClFN2O4/c1-13(14-2-4-15(5-3-14)22(28)29)26-21(27)19-10-17(24)11-25-20(19)12-30-18-8-6-16(23)7-9-18/h2-11,13H,12H2,1H3,(H,26,27)(H,28,29)
InChIKeyBTXUOUJHLMYLQA-UHFFFAOYSA-N
MW428.85 g/mol
LogP4.64
Rot. Bonds7

About 4-[1-[[2-[(4-chlorophenoxy)methyl]-5-fluoropyridine-3-carbonyl]amino]ethyl]benzoic acid

4-[1-[[2-[(4-chlorophenoxy)methyl]-5-fluoropyridine-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 75290936) has the molecular formula C22H18ClFN2O4 and a molecular weight of 428.85 g/mol. Its IUPAC name is 4-[1-[[2-[(4-chlorophenoxy)methyl]-5-fluoropyridine-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[2-[(4-chlorophenoxy)methyl]-5-fluoropyridine-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID75290936
Molecular FormulaC22H18ClFN2O4
Molecular Weight428.85 g/mol
Exact Mass428.09
IUPAC Name4-[1-[[2-[(4-chlorophenoxy)methyl]-5-fluoropyridine-3-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1cc(F)cnc1COc1ccc(Cl)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H18ClFN2O4/c1-13(14-2-4-15(5-3-14)22(28)29)26-21(27)19-10-17(24)11-25-20(19)12-30-18-8-6-16(23)7-9-18/h2-11,13H,12H2,1H3,(H,26,27)(H,28,29)
InChIKeyBTXUOUJHLMYLQA-UHFFFAOYSA-N
XLogP4.64
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[1-[[2-[(4-chlorophenoxy)methyl]-5-fluoropyridine-3-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

5-chloro-2-[(4-chlorophenoxy)methyl]-N-[(1S)-1-phenylethyl]pyridine-3-carboxamide
CID 141442192
4-[(1S)-1-[[5-chloro-2-(3,4-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 11697738
4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate
CID 161176082
4-[(1S)-1-[[5-chloro-2-(4-chloro-3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 11539652
4-[1-[[5-chloro-2-[(2,6-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoic acid
CID 69346846
4-[1-[[5-chloro-2-[3-(4-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 67958666
4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 58905319
4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 58905391
4-[1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid
CID 73016543
4-chloro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 4780866
2,5-dichloro-N-[1-(4-ethoxyphenyl)ethyl]benzamide
CID 16580047
methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate;methyl 5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carboxylate
CID 158254353

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-[(4-chlorophenoxy)methyl]-5-fluoropyridine-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[2-[(4-chlorophenoxy)methyl]-5-fluoropyridine-3-carbonyl]amino]ethyl]benzoic acid (CID 75290936) is 4-[1-[[2-[(4-chlorophenoxy)methyl]-5-fluoropyridine-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[2-[(4-chlorophenoxy)methyl]-5-fluoropyridine-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[2-[(4-chlorophenoxy)methyl]-5-fluoropyridine-3-carbonyl]amino]ethyl]benzoic acid is CC(NC(=O)c1cc(F)cnc1COc1ccc(Cl)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[2-[(4-chlorophenoxy)methyl]-5-fluoropyridine-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is BTXUOUJHLMYLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O4/c1-13(14-2-4-15(5-3-14)22(28)29)26-21(27)19-10-17(24)11-25-20(19)12-30-18-8-6-16(23)7-9-18/h2-11,13H,12H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 4-[1-[[2-[(4-chlorophenoxy)methyl]-5-fluoropyridine-3-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[2-[(4-chlorophenoxy)methyl]-5-fluoropyridine-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 428.85 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-[(4-chlorophenoxy)methyl]-5-fluoropyridine-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 75290936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).