3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid

C26H23ClF3NO3 — CID 69212718

IUPAC3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid
SMILESCCCC[C@@H](Oc1ccc(C=CC(=O)O)cc1Cl)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C26H23ClF3NO3/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/h4-6,8-16,24H,2-3,7H2,1H3,(H,32,33)/t24-/m1/s1
InChIKeyDREAEPVIFYDOTJ-XMMPIXPASA-N
MW489.92 g/mol
LogP7.83
Rot. Bonds9

About 3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid

3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid (PubChem CID 69212718) has the molecular formula C26H23ClF3NO3 and a molecular weight of 489.92 g/mol. Its IUPAC name is 3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid
PubChem CID69212718
Molecular FormulaC26H23ClF3NO3
Molecular Weight489.92 g/mol
Exact Mass489.13
IUPAC Name3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid
SMILESCCCC[C@@H](Oc1ccc(C=CC(=O)O)cc1Cl)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C26H23ClF3NO3/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/h4-6,8-16,24H,2-3,7H2,1H3,(H,32,33)/t24-/m1/s1
InChIKeyDREAEPVIFYDOTJ-XMMPIXPASA-N
XLogP7.83
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.92
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic 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-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid (CID 69212718) is 3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid is CCCC[C@@H](Oc1ccc(C=CC(=O)O)cc1Cl)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid?
The InChIKey is DREAEPVIFYDOTJ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H23ClF3NO3/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/h4-6,8-16,24H,2-3,7H2,1H3,(H,32,33)/t24-/m1/s1.
What are the key properties of 3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid?
3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid has a molecular weight of 489.92 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 69212718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).