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

C30H32F3NO6 — CID 59529529

IUPAC3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]-methylamino]propanoic acid
SMILESCc1oc(-c2ccc(OC(F)(F)F)cc2)cc1C(Oc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C30H32F3NO6/c1-19-25(18-26(38-19)20-8-14-24(15-9-20)40-30(31,32)33)28(21-6-4-3-5-7-21)39-23-12-10-22(11-13-23)29(37)34(2)17-16-27(35)36/h8-15,18,21,28H,3-7,16-17H2,1-2H3,(H,35,36)
InChIKeyPBWJTMLJOFUUBQ-UHFFFAOYSA-N
MW559.58 g/mol
LogP7.40
Rot. Bonds10

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

3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]-methylamino]propanoic acid (PubChem CID 59529529) has the molecular formula C30H32F3NO6 and a molecular weight of 559.58 g/mol. Its IUPAC name is 3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]-methylamino]propanoic acid
PubChem CID59529529
Molecular FormulaC30H32F3NO6
Molecular Weight559.58 g/mol
Exact Mass559.22
IUPAC Name3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]-methylamino]propanoic acid
SMILESCc1oc(-c2ccc(OC(F)(F)F)cc2)cc1C(Oc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C30H32F3NO6/c1-19-25(18-26(38-19)20-8-14-24(15-9-20)40-30(31,32)33)28(21-6-4-3-5-7-21)39-23-12-10-22(11-13-23)29(37)34(2)17-16-27(35)36/h8-15,18,21,28H,3-7,16-17H2,1-2H3,(H,35,36)
InChIKeyPBWJTMLJOFUUBQ-UHFFFAOYSA-N
XLogP7.40
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.58
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]-methylamino]propanoic acid with MolForge

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Related Compounds

3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]amino]propanoic acid
CID 59529394
3-[[4-[cyclohexyl-(2-methyl-5-pyridin-2-ylfuran-3-yl)methoxy]benzoyl]-methylamino]propanoic acid
CID 59529335
3-[[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]-cyclohexylmethoxy]benzoyl]amino]propanoic acid
CID 59529385
4-[cyclohexyl-[5-(4-methoxyphenyl)-2-methylfuran-3-yl]methoxy]benzoic acid
CID 68514292
4-[cyclohexyl-(2-methyl-5-phenylfuran-3-yl)methoxy]benzoic acid
CID 68514252
3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 60988631
3-[[4-[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methoxy]benzoyl]amino]propanoic acid
CID 59529452
3-[[4-[[cyclohexyl-[2-methyl-5-(1-methylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
CID 59529400
3-[[4-[cyclohexyl-[2-(methoxymethyl)-5-(4-methylphenyl)furan-3-yl]methoxy]benzoyl]amino]propanoic acid
CID 59529371
4-[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]benzoic acid
CID 68511535
3-[[4-[2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoyl]-methylamino]propanoic acid
CID 11512346
3-[[4-[[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
CID 59529303

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]-methylamino]propanoic acid (CID 59529529) is 3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]-methylamino]propanoic acid is Cc1oc(-c2ccc(OC(F)(F)F)cc2)cc1C(Oc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]-methylamino]propanoic acid?
The InChIKey is PBWJTMLJOFUUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3NO6/c1-19-25(18-26(38-19)20-8-14-24(15-9-20)40-30(31,32)33)28(21-6-4-3-5-7-21)39-23-12-10-22(11-13-23)29(37)34(2)17-16-27(35)36/h8-15,18,21,28H,3-7,16-17H2,1-2H3,(H,35,36).
What are the key properties of 3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]-methylamino]propanoic acid?
3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]-methylamino]propanoic acid has a molecular weight of 559.58 g/mol, XLogP of 7.40, 10 rotatable bonds, 1 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]-methylamino]propanoic acid is sourced from PubChem (CID 59529529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).