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

C53H53F7N2O6 — CID 87960373

IUPAC3-[3-fluoro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-methyl-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
SMILESCCCC[C@H](Oc1ccc(CCC(=O)O)cc1C)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/C27H28F3NO3.C26H25F4NO3/c1-3-4-8-25(34-24-15-9-19(17-18(24)2)10-16-26(32)33)23-7-5-6-22(31-23)20-11-13-21(14-12-20)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/h5-7,9,11-15,17,25H,3-4,8,10,16H2,1-2H3,(H,32,33);4-6,8,10-14,16,24H,2-3,7,9,15H2,1H3,(H,32,33)/t25-;24-/m00/s1
InChIKeyAVDPXYCVVWVMBU-QJMKMGGPSA-N
MW947.00 g/mol
LogP14.64
Rot. Bonds20

About 3-[3-fluoro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-methyl-4-[(1S)-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-[3-methyl-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid (PubChem CID 87960373) has the molecular formula C53H53F7N2O6 and a molecular weight of 947.00 g/mol. Its IUPAC name is 3-[3-fluoro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-methyl-4-[(1S)-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-[3-methyl-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
PubChem CID87960373
Molecular FormulaC53H53F7N2O6
Molecular Weight947.00 g/mol
Exact Mass946.38
IUPAC Name3-[3-fluoro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-methyl-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
SMILESCCCC[C@H](Oc1ccc(CCC(=O)O)cc1C)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/C27H28F3NO3.C26H25F4NO3/c1-3-4-8-25(34-24-15-9-19(17-18(24)2)10-16-26(32)33)23-7-5-6-22(31-23)20-11-13-21(14-12-20)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/h5-7,9,11-15,17,25H,3-4,8,10,16H2,1-2H3,(H,32,33);4-6,8,10-14,16,24H,2-3,7,9,15H2,1H3,(H,32,33)/t25-;24-/m00/s1
InChIKeyAVDPXYCVVWVMBU-QJMKMGGPSA-N
XLogP14.64
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.00
LogP ≤ 514.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[3-fluoro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-methyl-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[3-methyl-4-[(1S)-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-[3-methyl-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid (CID 87960373) is 3-[3-fluoro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-methyl-4-[(1S)-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-[3-methyl-4-[(1S)-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-[3-methyl-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid is CCCC[C@H](Oc1ccc(CCC(=O)O)cc1C)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-[3-methyl-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
The InChIKey is AVDPXYCVVWVMBU-QJMKMGGPSA-N. The full InChI is InChI=1S/C27H28F3NO3.C26H25F4NO3/c1-3-4-8-25(34-24-15-9-19(17-18(24)2)10-16-26(32)33)23-7-5-6-22(31-23)20-11-13-21(14-12-20)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/h5-7,9,11-15,17,25H,3-4,8,10,16H2,1-2H3,(H,32,33);4-6,8,10-14,16,24H,2-3,7,9,15H2,1H3,(H,32,33)/t25-;24-/m00/s1.
What are the key properties of 3-[3-fluoro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid;3-[3-methyl-4-[(1S)-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-[3-methyl-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid has a molecular weight of 947.00 g/mol, XLogP of 14.64, 20 rotatable bonds, 2 hydrogen bond donors, and 6 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-[3-methyl-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid is sourced from PubChem (CID 87960373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).