3-[[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-2-pyridinyl]amino]methyl]benzamide

C22H21FN4O2 — CID 123543137

IUPAC3-[[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-2-pyridinyl]amino]methyl]benzamide
SMILESNC(=O)c1cccc(CNc2cc(N3CC(Oc4ccc(F)cc4)C3)ccn2)c1
InChIInChI=1S/C22H21FN4O2/c23-17-4-6-19(7-5-17)29-20-13-27(14-20)18-8-9-25-21(11-18)26-12-15-2-1-3-16(10-15)22(24)28/h1-11,20H,12-14H2,(H2,24,28)(H,25,26)
InChIKeyHLUHVCAFWFXMRA-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.20
Rot. Bonds7

About 3-[[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-2-pyridinyl]amino]methyl]benzamide

3-[[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-2-pyridinyl]amino]methyl]benzamide (PubChem CID 123543137) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 3-[[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-2-pyridinyl]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-2-pyridinyl]amino]methyl]benzamide
PubChem CID123543137
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name3-[[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-2-pyridinyl]amino]methyl]benzamide
SMILESNC(=O)c1cccc(CNc2cc(N3CC(Oc4ccc(F)cc4)C3)ccn2)c1
InChIInChI=1S/C22H21FN4O2/c23-17-4-6-19(7-5-17)29-20-13-27(14-20)18-8-9-25-21(11-18)26-12-15-2-1-3-16(10-15)22(24)28/h1-11,20H,12-14H2,(H2,24,28)(H,25,26)
InChIKeyHLUHVCAFWFXMRA-UHFFFAOYSA-N
XLogP3.20
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-2-pyridinyl]amino]methyl]benzamide?
The IUPAC name of 3-[[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-2-pyridinyl]amino]methyl]benzamide (CID 123543137) is 3-[[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-2-pyridinyl]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-2-pyridinyl]amino]methyl]benzamide?
The canonical SMILES for 3-[[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-2-pyridinyl]amino]methyl]benzamide is NC(=O)c1cccc(CNc2cc(N3CC(Oc4ccc(F)cc4)C3)ccn2)c1.
What is the InChIKey of 3-[[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-2-pyridinyl]amino]methyl]benzamide?
The InChIKey is HLUHVCAFWFXMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c23-17-4-6-19(7-5-17)29-20-13-27(14-20)18-8-9-25-21(11-18)26-12-15-2-1-3-16(10-15)22(24)28/h1-11,20H,12-14H2,(H2,24,28)(H,25,26).
What are the key properties of 3-[[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-2-pyridinyl]amino]methyl]benzamide?
3-[[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-2-pyridinyl]amino]methyl]benzamide has a molecular weight of 392.43 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-2-pyridinyl]amino]methyl]benzamide is sourced from PubChem (CID 123543137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).