5-(5-aminohexyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-oxazole-4-carboxamide

C21H22F3N3O3 — CID 91352888

IUPAC5-(5-aminohexyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-oxazole-4-carboxamide
SMILESCC(N)CCCCc1onc(-c2ccc(-c3cccc(C(F)(F)F)c3)o2)c1C(N)=O
InChIInChI=1S/C21H22F3N3O3/c1-12(25)5-2-3-8-16-18(20(26)28)19(27-30-16)17-10-9-15(29-17)13-6-4-7-14(11-13)21(22,23)24/h4,6-7,9-12H,2-3,5,8,25H2,1H3,(H2,26,28)
InChIKeyPQLZNGRDAFHQTR-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.78
Rot. Bonds8

About 5-(5-aminohexyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-oxazole-4-carboxamide

5-(5-aminohexyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-oxazole-4-carboxamide (PubChem CID 91352888) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is 5-(5-aminohexyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-(5-aminohexyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-oxazole-4-carboxamide
PubChem CID91352888
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name5-(5-aminohexyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-oxazole-4-carboxamide
SMILESCC(N)CCCCc1onc(-c2ccc(-c3cccc(C(F)(F)F)c3)o2)c1C(N)=O
InChIInChI=1S/C21H22F3N3O3/c1-12(25)5-2-3-8-16-18(20(26)28)19(27-30-16)17-10-9-15(29-17)13-6-4-7-14(11-13)21(22,23)24/h4,6-7,9-12H,2-3,5,8,25H2,1H3,(H2,26,28)
InChIKeyPQLZNGRDAFHQTR-UHFFFAOYSA-N
XLogP4.78
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-(5-aminohexyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 5-(5-aminohexyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-oxazole-4-carboxamide (CID 91352888) is 5-(5-aminohexyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 5-(5-aminohexyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 5-(5-aminohexyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-oxazole-4-carboxamide is CC(N)CCCCc1onc(-c2ccc(-c3cccc(C(F)(F)F)c3)o2)c1C(N)=O.
What is the InChIKey of 5-(5-aminohexyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-oxazole-4-carboxamide?
The InChIKey is PQLZNGRDAFHQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-12(25)5-2-3-8-16-18(20(26)28)19(27-30-16)17-10-9-15(29-17)13-6-4-7-14(11-13)21(22,23)24/h4,6-7,9-12H,2-3,5,8,25H2,1H3,(H2,26,28).
What are the key properties of 5-(5-aminohexyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-oxazole-4-carboxamide?
5-(5-aminohexyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-oxazole-4-carboxamide has a molecular weight of 421.42 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-aminohexyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 91352888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).