[1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-2-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl] formate

C31H24F3N3O5 — CID 58032341

IUPAC[1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-2-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl] formate
SMILESCc1ccc(-c2ccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(C)cc5)n4)cc3C(F)(F)F)OC=O)o2)cc1
InChIInChI=1S/C31H24F3N3O5/c1-18-3-7-20(8-4-18)25-13-14-26(41-25)29(39)35-27(40-17-38)16-22-11-12-23(15-24(22)31(32,33)34)28-36-30(42-37-28)21-9-5-19(2)6-10-21/h3-15,17,27H,16H2,1-2H3,(H,35,39)
InChIKeyWQYNVCXCKIDKHB-UHFFFAOYSA-N
MW575.54 g/mol
LogP6.77
Rot. Bonds9

About [1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-2-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl] formate

[1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-2-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl] formate (PubChem CID 58032341) has the molecular formula C31H24F3N3O5 and a molecular weight of 575.54 g/mol. Its IUPAC name is [1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-2-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl] formate.

Molecular Properties

Compound Name[1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-2-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl] formate
PubChem CID58032341
Molecular FormulaC31H24F3N3O5
Molecular Weight575.54 g/mol
Exact Mass575.17
IUPAC Name[1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-2-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl] formate
SMILESCc1ccc(-c2ccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(C)cc5)n4)cc3C(F)(F)F)OC=O)o2)cc1
InChIInChI=1S/C31H24F3N3O5/c1-18-3-7-20(8-4-18)25-13-14-26(41-25)29(39)35-27(40-17-38)16-22-11-12-23(15-24(22)31(32,33)34)28-36-30(42-37-28)21-9-5-19(2)6-10-21/h3-15,17,27H,16H2,1-2H3,(H,35,39)
InChIKeyWQYNVCXCKIDKHB-UHFFFAOYSA-N
XLogP6.77
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.54
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 44373711
CID 44373711
CID 1964348
CID 1964348
CID 2229818
CID 2229818
CID 3850364
CID 3850364
CID 6492239
CID 6492239
CID 665550
CID 665550
CID 3577142
CID 3577142
CID 3753631
CID 3753631
CID 3825204
CID 3825204
CID 46266569
CID 46266569
CID 162643573
CID 162643573
CID 20973314
CID 20973314

Frequently Asked Questions

What is the IUPAC name of [1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-2-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl] formate?
The IUPAC name of [1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-2-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl] formate (CID 58032341) is [1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-2-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl] formate.
What is the SMILES notation for [1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-2-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl] formate?
The canonical SMILES for [1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-2-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl] formate is Cc1ccc(-c2ccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(C)cc5)n4)cc3C(F)(F)F)OC=O)o2)cc1.
What is the InChIKey of [1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-2-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl] formate?
The InChIKey is WQYNVCXCKIDKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3N3O5/c1-18-3-7-20(8-4-18)25-13-14-26(41-25)29(39)35-27(40-17-38)16-22-11-12-23(15-24(22)31(32,33)34)28-36-30(42-37-28)21-9-5-19(2)6-10-21/h3-15,17,27H,16H2,1-2H3,(H,35,39).
What are the key properties of [1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-2-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl] formate?
[1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-2-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl] formate has a molecular weight of 575.54 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-2-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl] formate is sourced from PubChem (CID 58032341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).