4-[3-[3-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoic acid

C23H23FN2O3 — CID 142749779

IUPAC4-[3-[3-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(C=CC(=O)N2CC(CNC3CC3c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C23H23FN2O3/c24-19-8-6-17(7-9-19)20-11-21(20)25-12-16-13-26(14-16)22(27)10-3-15-1-4-18(5-2-15)23(28)29/h1-10,16,20-21,25H,11-14H2,(H,28,29)
InChIKeyXKUHADOAQUOJOU-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.14
Rot. Bonds7

About 4-[3-[3-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoic acid

4-[3-[3-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 142749779) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is 4-[3-[3-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoic acid
PubChem CID142749779
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name4-[3-[3-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(C=CC(=O)N2CC(CNC3CC3c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C23H23FN2O3/c24-19-8-6-17(7-9-19)20-11-21(20)25-12-16-13-26(14-16)22(27)10-3-15-1-4-18(5-2-15)23(28)29/h1-10,16,20-21,25H,11-14H2,(H,28,29)
InChIKeyXKUHADOAQUOJOU-UHFFFAOYSA-N
XLogP3.14
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[3-[3-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoic acid (CID 142749779) is 4-[3-[3-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[3-[3-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[3-[3-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoic acid is O=C(O)c1ccc(C=CC(=O)N2CC(CNC3CC3c3ccc(F)cc3)C2)cc1.
What is the InChIKey of 4-[3-[3-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is XKUHADOAQUOJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c24-19-8-6-17(7-9-19)20-11-21(20)25-12-16-13-26(14-16)22(27)10-3-15-1-4-18(5-2-15)23(28)29/h1-10,16,20-21,25H,11-14H2,(H,28,29).
What are the key properties of 4-[3-[3-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoic acid?
4-[3-[3-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 394.45 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 142749779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).