N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-fluoro-6-pyrrolidin-1-ylaniline

C17H23FN4O — CID 122141409

IUPACN-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-fluoro-6-pyrrolidin-1-ylaniline
SMILESCC(C)(C)c1noc(CNc2c(F)cccc2N2CCCC2)n1
InChIInChI=1S/C17H23FN4O/c1-17(2,3)16-20-14(23-21-16)11-19-15-12(18)7-6-8-13(15)22-9-4-5-10-22/h6-8,19H,4-5,9-11H2,1-3H3
InChIKeyJKWDQCDWPBJUNJ-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.72
Rot. Bonds4

About N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-fluoro-6-pyrrolidin-1-ylaniline

N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-fluoro-6-pyrrolidin-1-ylaniline (PubChem CID 122141409) has the molecular formula C17H23FN4O and a molecular weight of 318.40 g/mol. Its IUPAC name is N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-fluoro-6-pyrrolidin-1-ylaniline.

Molecular Properties

Compound NameN-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-fluoro-6-pyrrolidin-1-ylaniline
PubChem CID122141409
Molecular FormulaC17H23FN4O
Molecular Weight318.40 g/mol
Exact Mass318.19
IUPAC NameN-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-fluoro-6-pyrrolidin-1-ylaniline
SMILESCC(C)(C)c1noc(CNc2c(F)cccc2N2CCCC2)n1
InChIInChI=1S/C17H23FN4O/c1-17(2,3)16-20-14(23-21-16)11-19-15-12(18)7-6-8-13(15)22-9-4-5-10-22/h6-8,19H,4-5,9-11H2,1-3H3
InChIKeyJKWDQCDWPBJUNJ-UHFFFAOYSA-N
XLogP3.72
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-fluoro-6-pyrrolidin-1-ylaniline?
The IUPAC name of N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-fluoro-6-pyrrolidin-1-ylaniline (CID 122141409) is N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-fluoro-6-pyrrolidin-1-ylaniline.
What is the SMILES notation for N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-fluoro-6-pyrrolidin-1-ylaniline?
The canonical SMILES for N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-fluoro-6-pyrrolidin-1-ylaniline is CC(C)(C)c1noc(CNc2c(F)cccc2N2CCCC2)n1.
What is the InChIKey of N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-fluoro-6-pyrrolidin-1-ylaniline?
The InChIKey is JKWDQCDWPBJUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O/c1-17(2,3)16-20-14(23-21-16)11-19-15-12(18)7-6-8-13(15)22-9-4-5-10-22/h6-8,19H,4-5,9-11H2,1-3H3.
What are the key properties of N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-fluoro-6-pyrrolidin-1-ylaniline?
N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-fluoro-6-pyrrolidin-1-ylaniline has a molecular weight of 318.40 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-fluoro-6-pyrrolidin-1-ylaniline is sourced from PubChem (CID 122141409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).