4-[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methoxy]-N-propylbenzamide;formic acid

C30H34F3NO5 — CID 143799622

IUPAC4-[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methoxy]-N-propylbenzamide;formic acid
SMILESCCCNC(=O)c1ccc(OC(c2oc(-c3ccc(C(F)(F)F)cc3)cc2C)C2CCCCC2)cc1.O=CO
InChIInChI=1S/C29H32F3NO3.CH2O2/c1-3-17-33-28(34)22-11-15-24(16-12-22)35-27(21-7-5-4-6-8-21)26-19(2)18-25(36-26)20-9-13-23(14-10-20)29(30,31)32;2-1-3/h9-16,18,21,27H,3-8,17H2,1-2H3,(H,33,34);1H,(H,2,3)
InChIKeyIWFJYWPHLLLMSE-UHFFFAOYSA-N
MW545.60 g/mol
LogP7.81
Rot. Bonds8

About 4-[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methoxy]-N-propylbenzamide;formic acid

4-[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methoxy]-N-propylbenzamide;formic acid (PubChem CID 143799622) has the molecular formula C30H34F3NO5 and a molecular weight of 545.60 g/mol. Its IUPAC name is 4-[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methoxy]-N-propylbenzamide;formic acid.

Molecular Properties

Compound Name4-[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methoxy]-N-propylbenzamide;formic acid
PubChem CID143799622
Molecular FormulaC30H34F3NO5
Molecular Weight545.60 g/mol
Exact Mass545.24
IUPAC Name4-[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methoxy]-N-propylbenzamide;formic acid
SMILESCCCNC(=O)c1ccc(OC(c2oc(-c3ccc(C(F)(F)F)cc3)cc2C)C2CCCCC2)cc1.O=CO
InChIInChI=1S/C29H32F3NO3.CH2O2/c1-3-17-33-28(34)22-11-15-24(16-12-22)35-27(21-7-5-4-6-8-21)26-19(2)18-25(36-26)20-9-13-23(14-10-20)29(30,31)32;2-1-3/h9-16,18,21,27H,3-8,17H2,1-2H3,(H,33,34);1H,(H,2,3)
InChIKeyIWFJYWPHLLLMSE-UHFFFAOYSA-N
XLogP7.81
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methoxy]-N-propylbenzamide;formic acid?
The IUPAC name of 4-[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methoxy]-N-propylbenzamide;formic acid (CID 143799622) is 4-[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methoxy]-N-propylbenzamide;formic acid.
What is the SMILES notation for 4-[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methoxy]-N-propylbenzamide;formic acid?
The canonical SMILES for 4-[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methoxy]-N-propylbenzamide;formic acid is CCCNC(=O)c1ccc(OC(c2oc(-c3ccc(C(F)(F)F)cc3)cc2C)C2CCCCC2)cc1.O=CO.
What is the InChIKey of 4-[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methoxy]-N-propylbenzamide;formic acid?
The InChIKey is IWFJYWPHLLLMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3NO3.CH2O2/c1-3-17-33-28(34)22-11-15-24(16-12-22)35-27(21-7-5-4-6-8-21)26-19(2)18-25(36-26)20-9-13-23(14-10-20)29(30,31)32;2-1-3/h9-16,18,21,27H,3-8,17H2,1-2H3,(H,33,34);1H,(H,2,3).
What are the key properties of 4-[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methoxy]-N-propylbenzamide;formic acid?
4-[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methoxy]-N-propylbenzamide;formic acid has a molecular weight of 545.60 g/mol, XLogP of 7.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methoxy]-N-propylbenzamide;formic acid is sourced from PubChem (CID 143799622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).