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

C26H26F3NO4 — CID 68512459

IUPAC4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methyl]amino]benzoic acid
SMILESCc1oc(-c2ccc(OC(F)(F)F)cc2)cc1C(Nc1ccc(C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C26H26F3NO4/c1-16-22(15-23(33-16)17-9-13-21(14-10-17)34-26(27,28)29)24(18-5-3-2-4-6-18)30-20-11-7-19(8-12-20)25(31)32/h7-15,18,24,30H,2-6H2,1H3,(H,31,32)
InChIKeyCTVGLQITWHLBSU-UHFFFAOYSA-N
MW473.49 g/mol
LogP7.59
Rot. Bonds7

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

4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methyl]amino]benzoic acid (PubChem CID 68512459) has the molecular formula C26H26F3NO4 and a molecular weight of 473.49 g/mol. Its IUPAC name is 4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methyl]amino]benzoic acid
PubChem CID68512459
Molecular FormulaC26H26F3NO4
Molecular Weight473.49 g/mol
Exact Mass473.18
IUPAC Name4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methyl]amino]benzoic acid
SMILESCc1oc(-c2ccc(OC(F)(F)F)cc2)cc1C(Nc1ccc(C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C26H26F3NO4/c1-16-22(15-23(33-16)17-9-13-21(14-10-17)34-26(27,28)29)24(18-5-3-2-4-6-18)30-20-11-7-19(8-12-20)25(31)32/h7-15,18,24,30H,2-6H2,1H3,(H,31,32)
InChIKeyCTVGLQITWHLBSU-UHFFFAOYSA-N
XLogP7.59
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.49
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methyl]amino]benzoic acid?
The IUPAC name of 4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methyl]amino]benzoic acid (CID 68512459) is 4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methyl]amino]benzoic acid.
What is the SMILES notation for 4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methyl]amino]benzoic acid?
The canonical SMILES for 4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methyl]amino]benzoic acid is Cc1oc(-c2ccc(OC(F)(F)F)cc2)cc1C(Nc1ccc(C(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methyl]amino]benzoic acid?
The InChIKey is CTVGLQITWHLBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO4/c1-16-22(15-23(33-16)17-9-13-21(14-10-17)34-26(27,28)29)24(18-5-3-2-4-6-18)30-20-11-7-19(8-12-20)25(31)32/h7-15,18,24,30H,2-6H2,1H3,(H,31,32).
What are the key properties of 4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methyl]amino]benzoic acid?
4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methyl]amino]benzoic acid has a molecular weight of 473.49 g/mol, XLogP of 7.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methyl]amino]benzoic acid is sourced from PubChem (CID 68512459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).