4-[[cyclohexyl-[2-(ethoxymethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]benzoic acid

C28H30F3NO4 — CID 68512545

IUPAC4-[[cyclohexyl-[2-(ethoxymethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]benzoic acid
SMILESCCOCc1oc(-c2ccc(C(F)(F)F)cc2)cc1C(Nc1ccc(C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C28H30F3NO4/c1-2-35-17-25-23(16-24(36-25)18-8-12-21(13-9-18)28(29,30)31)26(19-6-4-3-5-7-19)32-22-14-10-20(11-15-22)27(33)34/h8-16,19,26,32H,2-7,17H2,1H3,(H,33,34)
InChIKeyDHLSVVJTLAXKNG-UHFFFAOYSA-N
MW501.55 g/mol
LogP7.93
Rot. Bonds9

About 4-[[cyclohexyl-[2-(ethoxymethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]benzoic acid

4-[[cyclohexyl-[2-(ethoxymethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]benzoic acid (PubChem CID 68512545) has the molecular formula C28H30F3NO4 and a molecular weight of 501.55 g/mol. Its IUPAC name is 4-[[cyclohexyl-[2-(ethoxymethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[cyclohexyl-[2-(ethoxymethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]benzoic acid
PubChem CID68512545
Molecular FormulaC28H30F3NO4
Molecular Weight501.55 g/mol
Exact Mass501.21
IUPAC Name4-[[cyclohexyl-[2-(ethoxymethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]benzoic acid
SMILESCCOCc1oc(-c2ccc(C(F)(F)F)cc2)cc1C(Nc1ccc(C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C28H30F3NO4/c1-2-35-17-25-23(16-24(36-25)18-8-12-21(13-9-18)28(29,30)31)26(19-6-4-3-5-7-19)32-22-14-10-20(11-15-22)27(33)34/h8-16,19,26,32H,2-7,17H2,1H3,(H,33,34)
InChIKeyDHLSVVJTLAXKNG-UHFFFAOYSA-N
XLogP7.93
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclohexyl-[2-(ethoxymethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]benzoic acid?
The IUPAC name of 4-[[cyclohexyl-[2-(ethoxymethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]benzoic acid (CID 68512545) is 4-[[cyclohexyl-[2-(ethoxymethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]benzoic acid.
What is the SMILES notation for 4-[[cyclohexyl-[2-(ethoxymethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]benzoic acid?
The canonical SMILES for 4-[[cyclohexyl-[2-(ethoxymethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]benzoic acid is CCOCc1oc(-c2ccc(C(F)(F)F)cc2)cc1C(Nc1ccc(C(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 4-[[cyclohexyl-[2-(ethoxymethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]benzoic acid?
The InChIKey is DHLSVVJTLAXKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3NO4/c1-2-35-17-25-23(16-24(36-25)18-8-12-21(13-9-18)28(29,30)31)26(19-6-4-3-5-7-19)32-22-14-10-20(11-15-22)27(33)34/h8-16,19,26,32H,2-7,17H2,1H3,(H,33,34).
What are the key properties of 4-[[cyclohexyl-[2-(ethoxymethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]benzoic acid?
4-[[cyclohexyl-[2-(ethoxymethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]benzoic acid has a molecular weight of 501.55 g/mol, XLogP of 7.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclohexyl-[2-(ethoxymethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]benzoic acid is sourced from PubChem (CID 68512545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).