3-[3,5-dimethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-methoxy-5-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid

C58H64F6N2O7 — CID 87959187

IUPAC3-[3,5-dimethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-methoxy-5-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
SMILESCCCCC(Oc1c(C)cc(CCC(=O)O)cc1C)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CCCCC(Oc1c(CCC)cc(CCC(=O)O)cc1OC)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C30H34F3NO4.C28H30F3NO3/c1-4-6-11-26(25-10-7-9-24(34-25)21-13-15-23(16-14-21)30(31,32)33)38-29-22(8-5-2)18-20(12-17-28(35)36)19-27(29)37-3;1-4-5-9-25(35-27-18(2)16-20(17-19(27)3)10-15-26(33)34)24-8-6-7-23(32-24)21-11-13-22(14-12-21)28(29,30)31/h7,9-10,13-16,18-19,26H,4-6,8,11-12,17H2,1-3H3,(H,35,36);6-8,11-14,16-17,25H,4-5,9-10,15H2,1-3H3,(H,33,34)
InChIKeyPTCGXBRWLDEQGF-UHFFFAOYSA-N
MW1015.14 g/mol
LogP15.77
Rot. Bonds23

About 3-[3,5-dimethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-methoxy-5-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid

3-[3,5-dimethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-methoxy-5-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid (PubChem CID 87959187) has the molecular formula C58H64F6N2O7 and a molecular weight of 1015.14 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-methoxy-5-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-methoxy-5-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
PubChem CID87959187
Molecular FormulaC58H64F6N2O7
Molecular Weight1015.14 g/mol
Exact Mass1014.46
IUPAC Name3-[3,5-dimethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-methoxy-5-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
SMILESCCCCC(Oc1c(C)cc(CCC(=O)O)cc1C)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CCCCC(Oc1c(CCC)cc(CCC(=O)O)cc1OC)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C30H34F3NO4.C28H30F3NO3/c1-4-6-11-26(25-10-7-9-24(34-25)21-13-15-23(16-14-21)30(31,32)33)38-29-22(8-5-2)18-20(12-17-28(35)36)19-27(29)37-3;1-4-5-9-25(35-27-18(2)16-20(17-19(27)3)10-15-26(33)34)24-8-6-7-23(32-24)21-11-13-22(14-12-21)28(29,30)31/h7,9-10,13-16,18-19,26H,4-6,8,11-12,17H2,1-3H3,(H,35,36);6-8,11-14,16-17,25H,4-5,9-10,15H2,1-3H3,(H,33,34)
InChIKeyPTCGXBRWLDEQGF-UHFFFAOYSA-N
XLogP15.77
TPSA128.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.14
LogP ≤ 515.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[3,5-dimethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-methoxy-5-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-methoxy-5-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dimethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-methoxy-5-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid (CID 87959187) is 3-[3,5-dimethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-methoxy-5-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-methoxy-5-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dimethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-methoxy-5-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid is CCCCC(Oc1c(C)cc(CCC(=O)O)cc1C)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CCCCC(Oc1c(CCC)cc(CCC(=O)O)cc1OC)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3-[3,5-dimethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-methoxy-5-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
The InChIKey is PTCGXBRWLDEQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3NO4.C28H30F3NO3/c1-4-6-11-26(25-10-7-9-24(34-25)21-13-15-23(16-14-21)30(31,32)33)38-29-22(8-5-2)18-20(12-17-28(35)36)19-27(29)37-3;1-4-5-9-25(35-27-18(2)16-20(17-19(27)3)10-15-26(33)34)24-8-6-7-23(32-24)21-11-13-22(14-12-21)28(29,30)31/h7,9-10,13-16,18-19,26H,4-6,8,11-12,17H2,1-3H3,(H,35,36);6-8,11-14,16-17,25H,4-5,9-10,15H2,1-3H3,(H,33,34).
What are the key properties of 3-[3,5-dimethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-methoxy-5-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
3-[3,5-dimethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-methoxy-5-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid has a molecular weight of 1015.14 g/mol, XLogP of 15.77, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-methoxy-5-propyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid is sourced from PubChem (CID 87959187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).