3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid;3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid

C56H57F6N3O8 — CID 87515794

IUPAC3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid;3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
SMILESCCCCC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1.Cc1cc(OC(c2ccc(C(=O)NCCC(=O)O)cc2)C(C)C)cc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H30F3NO4.C27H27F3N2O4/c1-17(2)27(21-5-7-22(8-6-21)28(36)33-14-13-25(34)35)37-24-15-18(3)26(19(4)16-24)20-9-11-23(12-10-20)29(30,31)32;1-2-3-4-24(19-5-7-20(8-6-19)26(35)31-16-15-25(33)34)36-22-13-14-23(32-17-22)18-9-11-21(12-10-18)27(28,29)30/h5-12,15-17,27H,13-14H2,1-4H3,(H,33,36)(H,34,35);5-14,17,24H,2-4,15-16H2,1H3,(H,31,35)(H,33,34)
InChIKeyODJMMFVVSPPYMJ-UHFFFAOYSA-N
MW1014.07 g/mol
LogP13.25
Rot. Bonds20

About 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid;3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid

3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid;3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid (PubChem CID 87515794) has the molecular formula C56H57F6N3O8 and a molecular weight of 1014.07 g/mol. Its IUPAC name is 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid;3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid;3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
PubChem CID87515794
Molecular FormulaC56H57F6N3O8
Molecular Weight1014.07 g/mol
Exact Mass1013.40
IUPAC Name3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid;3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
SMILESCCCCC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1.Cc1cc(OC(c2ccc(C(=O)NCCC(=O)O)cc2)C(C)C)cc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H30F3NO4.C27H27F3N2O4/c1-17(2)27(21-5-7-22(8-6-21)28(36)33-14-13-25(34)35)37-24-15-18(3)26(19(4)16-24)20-9-11-23(12-10-20)29(30,31)32;1-2-3-4-24(19-5-7-20(8-6-19)26(35)31-16-15-25(33)34)36-22-13-14-23(32-17-22)18-9-11-21(12-10-18)27(28,29)30/h5-12,15-17,27H,13-14H2,1-4H3,(H,33,36)(H,34,35);5-14,17,24H,2-4,15-16H2,1H3,(H,31,35)(H,33,34)
InChIKeyODJMMFVVSPPYMJ-UHFFFAOYSA-N
XLogP13.25
TPSA164.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.07
LogP ≤ 513.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid;3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid;3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid;3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid (CID 87515794) is 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid;3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid;3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid;3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid is CCCCC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1.Cc1cc(OC(c2ccc(C(=O)NCCC(=O)O)cc2)C(C)C)cc(C)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid;3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid?
The InChIKey is ODJMMFVVSPPYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3NO4.C27H27F3N2O4/c1-17(2)27(21-5-7-22(8-6-21)28(36)33-14-13-25(34)35)37-24-15-18(3)26(19(4)16-24)20-9-11-23(12-10-20)29(30,31)32;1-2-3-4-24(19-5-7-20(8-6-19)26(35)31-16-15-25(33)34)36-22-13-14-23(32-17-22)18-9-11-21(12-10-18)27(28,29)30/h5-12,15-17,27H,13-14H2,1-4H3,(H,33,36)(H,34,35);5-14,17,24H,2-4,15-16H2,1H3,(H,31,35)(H,33,34).
What are the key properties of 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid;3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid;3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid has a molecular weight of 1014.07 g/mol, XLogP of 13.25, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid;3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 87515794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).