N-[[(5R)-3-[4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

C22H26FN3O2 — CID 11589055

IUPACN-[[(5R)-3-[4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CC(c2ccc(-c3ccc(CNCCCF)cc3)cc2)=NO1
InChIInChI=1S/C22H26FN3O2/c1-16(27)25-15-21-13-22(26-28-21)20-9-7-19(8-10-20)18-5-3-17(4-6-18)14-24-12-2-11-23/h3-10,21,24H,2,11-15H2,1H3,(H,25,27)/t21-/m1/s1
InChIKeyNUERRTOLBORRSG-OAQYLSRUSA-N
MW383.47 g/mol
LogP3.43
Rot. Bonds9

About N-[[(5R)-3-[4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

N-[[(5R)-3-[4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 11589055) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[[(5R)-3-[4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5R)-3-[4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
PubChem CID11589055
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC NameN-[[(5R)-3-[4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CC(c2ccc(-c3ccc(CNCCCF)cc3)cc2)=NO1
InChIInChI=1S/C22H26FN3O2/c1-16(27)25-15-21-13-22(26-28-21)20-9-7-19(8-10-20)18-5-3-17(4-6-18)14-24-12-2-11-23/h3-10,21,24H,2,11-15H2,1H3,(H,25,27)/t21-/m1/s1
InChIKeyNUERRTOLBORRSG-OAQYLSRUSA-N
XLogP3.43
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(5R)-3-[4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5R)-3-[4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (CID 11589055) is N-[[(5R)-3-[4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5R)-3-[4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5R)-3-[4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CC(c2ccc(-c3ccc(CNCCCF)cc3)cc2)=NO1.
What is the InChIKey of N-[[(5R)-3-[4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The InChIKey is NUERRTOLBORRSG-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-16(27)25-15-21-13-22(26-28-21)20-9-7-19(8-10-20)18-5-3-17(4-6-18)14-24-12-2-11-23/h3-10,21,24H,2,11-15H2,1H3,(H,25,27)/t21-/m1/s1.
What are the key properties of N-[[(5R)-3-[4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
N-[[(5R)-3-[4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 383.47 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R)-3-[4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 11589055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).