5-[[2-(3-fluorophenyl)cyclopropyl]methylamino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile

C24H18FN3O — CID 139582835

IUPAC5-[[2-(3-fluorophenyl)cyclopropyl]methylamino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2cccc3ccccc23)oc1NCC1CC1c1cccc(F)c1
InChIInChI=1S/C24H18FN3O/c25-18-8-3-7-16(11-18)21-12-17(21)14-27-24-22(13-26)28-23(29-24)20-10-4-6-15-5-1-2-9-19(15)20/h1-11,17,21,27H,12,14H2
InChIKeyNIXAPPUTVYQPOF-UHFFFAOYSA-N
MW383.43 g/mol
LogP5.72
Rot. Bonds5

About 5-[[2-(3-fluorophenyl)cyclopropyl]methylamino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile

5-[[2-(3-fluorophenyl)cyclopropyl]methylamino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile (PubChem CID 139582835) has the molecular formula C24H18FN3O and a molecular weight of 383.43 g/mol. Its IUPAC name is 5-[[2-(3-fluorophenyl)cyclopropyl]methylamino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[2-(3-fluorophenyl)cyclopropyl]methylamino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile
PubChem CID139582835
Molecular FormulaC24H18FN3O
Molecular Weight383.43 g/mol
Exact Mass383.14
IUPAC Name5-[[2-(3-fluorophenyl)cyclopropyl]methylamino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2cccc3ccccc23)oc1NCC1CC1c1cccc(F)c1
InChIInChI=1S/C24H18FN3O/c25-18-8-3-7-16(11-18)21-12-17(21)14-27-24-22(13-26)28-23(29-24)20-10-4-6-15-5-1-2-9-19(15)20/h1-11,17,21,27H,12,14H2
InChIKeyNIXAPPUTVYQPOF-UHFFFAOYSA-N
XLogP5.72
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.43
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-fluorophenyl)cyclopropyl]methylamino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[[2-(3-fluorophenyl)cyclopropyl]methylamino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile (CID 139582835) is 5-[[2-(3-fluorophenyl)cyclopropyl]methylamino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[[2-(3-fluorophenyl)cyclopropyl]methylamino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[[2-(3-fluorophenyl)cyclopropyl]methylamino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2cccc3ccccc23)oc1NCC1CC1c1cccc(F)c1.
What is the InChIKey of 5-[[2-(3-fluorophenyl)cyclopropyl]methylamino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile?
The InChIKey is NIXAPPUTVYQPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O/c25-18-8-3-7-16(11-18)21-12-17(21)14-27-24-22(13-26)28-23(29-24)20-10-4-6-15-5-1-2-9-19(15)20/h1-11,17,21,27H,12,14H2.
What are the key properties of 5-[[2-(3-fluorophenyl)cyclopropyl]methylamino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile?
5-[[2-(3-fluorophenyl)cyclopropyl]methylamino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile has a molecular weight of 383.43 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-fluorophenyl)cyclopropyl]methylamino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 139582835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).