5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-amine

C21H21F3IN5O — CID 10325075

IUPAC5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-amine
SMILESFc1cc(I)ccc1Nc1c(-c2nnc(NCCN3CCCCC3)o2)ccc(F)c1F
InChIInChI=1S/C21H21F3IN5O/c22-15-6-5-14(19(18(15)24)27-17-7-4-13(25)12-16(17)23)20-28-29-21(31-20)26-8-11-30-9-2-1-3-10-30/h4-7,12,27H,1-3,8-11H2,(H,26,29)
InChIKeyNKLYHJGKBKAXHL-UHFFFAOYSA-N
MW543.33 g/mol
LogP5.40
Rot. Bonds7

About 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-amine

5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 10325075) has the molecular formula C21H21F3IN5O and a molecular weight of 543.33 g/mol. Its IUPAC name is 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-amine
PubChem CID10325075
Molecular FormulaC21H21F3IN5O
Molecular Weight543.33 g/mol
Exact Mass543.07
IUPAC Name5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-amine
SMILESFc1cc(I)ccc1Nc1c(-c2nnc(NCCN3CCCCC3)o2)ccc(F)c1F
InChIInChI=1S/C21H21F3IN5O/c22-15-6-5-14(19(18(15)24)27-17-7-4-13(25)12-16(17)23)20-28-29-21(31-20)26-8-11-30-9-2-1-3-10-30/h4-7,12,27H,1-3,8-11H2,(H,26,29)
InChIKeyNKLYHJGKBKAXHL-UHFFFAOYSA-N
XLogP5.40
TPSA66.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.33
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-amine (CID 10325075) is 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-amine is Fc1cc(I)ccc1Nc1c(-c2nnc(NCCN3CCCCC3)o2)ccc(F)c1F.
What is the InChIKey of 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is NKLYHJGKBKAXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3IN5O/c22-15-6-5-14(19(18(15)24)27-17-7-4-13(25)12-16(17)23)20-28-29-21(31-20)26-8-11-30-9-2-1-3-10-30/h4-7,12,27H,1-3,8-11H2,(H,26,29).
What are the key properties of 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-amine?
5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 543.33 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 10325075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).