3-[3-fluoro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[2-methoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid

C53H53F7N2O7 — CID 87959326

IUPAC3-[3-fluoro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[2-methoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
SMILESCCCC[C@@H](Oc1ccc(CCC(=O)O)c(OC)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CCCC[C@H](Oc1ccc(CCC(=O)O)cc1F)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C27H28F3NO4.C26H25F4NO3/c1-3-4-8-24(35-21-15-11-19(12-16-26(32)33)25(17-21)34-2)23-7-5-6-22(31-23)18-9-13-20(14-10-18)27(28,29)30;1-2-3-7-24(34-23-14-8-17(16-20(23)27)9-15-25(32)33)22-6-4-5-21(31-22)18-10-12-19(13-11-18)26(28,29)30/h5-7,9-11,13-15,17,24H,3-4,8,12,16H2,1-2H3,(H,32,33);4-6,8,10-14,16,24H,2-3,7,9,15H2,1H3,(H,32,33)/t2*24-/m10/s1
InChIKeyVEDUMWXZVHVUMT-STCDVQFJSA-N
MW963.00 g/mol
LogP14.34
Rot. Bonds21

About 3-[3-fluoro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[2-methoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid

3-[3-fluoro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[2-methoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid (PubChem CID 87959326) has the molecular formula C53H53F7N2O7 and a molecular weight of 963.00 g/mol. Its IUPAC name is 3-[3-fluoro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[2-methoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[2-methoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
PubChem CID87959326
Molecular FormulaC53H53F7N2O7
Molecular Weight963.00 g/mol
Exact Mass962.37
IUPAC Name3-[3-fluoro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[2-methoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
SMILESCCCC[C@@H](Oc1ccc(CCC(=O)O)c(OC)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CCCC[C@H](Oc1ccc(CCC(=O)O)cc1F)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C27H28F3NO4.C26H25F4NO3/c1-3-4-8-24(35-21-15-11-19(12-16-26(32)33)25(17-21)34-2)23-7-5-6-22(31-23)18-9-13-20(14-10-18)27(28,29)30;1-2-3-7-24(34-23-14-8-17(16-20(23)27)9-15-25(32)33)22-6-4-5-21(31-22)18-10-12-19(13-11-18)26(28,29)30/h5-7,9-11,13-15,17,24H,3-4,8,12,16H2,1-2H3,(H,32,33);4-6,8,10-14,16,24H,2-3,7,9,15H2,1H3,(H,32,33)/t2*24-/m10/s1
InChIKeyVEDUMWXZVHVUMT-STCDVQFJSA-N
XLogP14.34
TPSA128.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.00
LogP ≤ 514.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[3-fluoro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[2-methoxy-4-[(1R)-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-fluoro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[2-methoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-fluoro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[2-methoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid (CID 87959326) is 3-[3-fluoro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[2-methoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[2-methoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[2-methoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid is CCCC[C@@H](Oc1ccc(CCC(=O)O)c(OC)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CCCC[C@H](Oc1ccc(CCC(=O)O)cc1F)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3-[3-fluoro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[2-methoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
The InChIKey is VEDUMWXZVHVUMT-STCDVQFJSA-N. The full InChI is InChI=1S/C27H28F3NO4.C26H25F4NO3/c1-3-4-8-24(35-21-15-11-19(12-16-26(32)33)25(17-21)34-2)23-7-5-6-22(31-23)18-9-13-20(14-10-18)27(28,29)30;1-2-3-7-24(34-23-14-8-17(16-20(23)27)9-15-25(32)33)22-6-4-5-21(31-22)18-10-12-19(13-11-18)26(28,29)30/h5-7,9-11,13-15,17,24H,3-4,8,12,16H2,1-2H3,(H,32,33);4-6,8,10-14,16,24H,2-3,7,9,15H2,1H3,(H,32,33)/t2*24-/m10/s1.
What are the key properties of 3-[3-fluoro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[2-methoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
3-[3-fluoro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[2-methoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid has a molecular weight of 963.00 g/mol, XLogP of 14.34, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[2-methoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid is sourced from PubChem (CID 87959326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).