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

C26H25ClF3NO3 — CID 10097163

IUPAC3-[3-chloro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
SMILESCCCC[C@H](Oc1ccc(CCC(=O)O)cc1Cl)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C26H25ClF3NO3/c1-2-3-7-24(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/h4-6,8,10-14,16,24H,2-3,7,9,15H2,1H3,(H,32,33)/t24-/m0/s1
InChIKeyIVSKYDSNNUAPMO-DEOSSOPVSA-N
MW491.94 g/mol
LogP7.75
Rot. Bonds10

About 3-[3-chloro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid

3-[3-chloro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid (PubChem CID 10097163) has the molecular formula C26H25ClF3NO3 and a molecular weight of 491.94 g/mol. Its IUPAC name is 3-[3-chloro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
PubChem CID10097163
Molecular FormulaC26H25ClF3NO3
Molecular Weight491.94 g/mol
Exact Mass491.15
IUPAC Name3-[3-chloro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
SMILESCCCC[C@H](Oc1ccc(CCC(=O)O)cc1Cl)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C26H25ClF3NO3/c1-2-3-7-24(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/h4-6,8,10-14,16,24H,2-3,7,9,15H2,1H3,(H,32,33)/t24-/m0/s1
InChIKeyIVSKYDSNNUAPMO-DEOSSOPVSA-N
XLogP7.75
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.94
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-chloro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid (CID 10097163) is 3-[3-chloro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-chloro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-chloro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid is CCCC[C@H](Oc1ccc(CCC(=O)O)cc1Cl)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3-[3-chloro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
The InChIKey is IVSKYDSNNUAPMO-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25ClF3NO3/c1-2-3-7-24(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/h4-6,8,10-14,16,24H,2-3,7,9,15H2,1H3,(H,32,33)/t24-/m0/s1.
What are the key properties of 3-[3-chloro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
3-[3-chloro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid has a molecular weight of 491.94 g/mol, XLogP of 7.75, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid is sourced from PubChem (CID 10097163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).