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

C29H30F3NO6 — CID 59529394

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

3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]amino]propanoic acid (PubChem CID 59529394) has the molecular formula C29H30F3NO6 and a molecular weight of 545.55 g/mol. Its IUPAC name is 3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]amino]propanoic acid
• PubChem CID: 59529394
• Molecular Formula: C29H30F3NO6
• Molecular Weight: 545.55 g/mol
• Exact Mass: 545.20
• IUPAC Name: 3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]amino]propanoic acid
• SMILES: Cc1oc(-c2ccc(OC(F)(F)F)cc2)cc1C(Oc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1
• InChI: InChI=1S/C29H30F3NO6/c1-18-24(17-25(37-18)19-7-13-23(14-8-19)39-29(30,31)32)27(20-5-3-2-4-6-20)38-22-11-9-21(10-12-22)28(36)33-16-15-26(34)35/h7-14,17,20,27H,2-6,15-16H2,1H3,(H,33,36)(H,34,35)
• InChIKey: YPCICLDSCRWVQC-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 98.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.55
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]amino]propanoic acid (CID 59529394) is 3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]amino]propanoic acid is Cc1oc(-c2ccc(OC(F)(F)F)cc2)cc1C(Oc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1.

What is the InChIKey of 3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]amino]propanoic acid?

The InChIKey is YPCICLDSCRWVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3NO6/c1-18-24(17-25(37-18)19-7-13-23(14-8-19)39-29(30,31)32)27(20-5-3-2-4-6-20)38-22-11-9-21(10-12-22)28(36)33-16-15-26(34)35/h7-14,17,20,27H,2-6,15-16H2,1H3,(H,33,36)(H,34,35).

What are the key properties of 3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]amino]propanoic acid?

3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]amino]propanoic acid has a molecular weight of 545.55 g/mol, XLogP of 7.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59529394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).