methyl 5-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate

C20H15F6NO3 — CID 87627150

IUPACmethyl 5-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2=C(c3cc(C(F)(F)F)ccc3O)CCC2)cnc1C(F)(F)F
InChIInChI=1S/C20H15F6NO3/c1-30-18(29)15-7-10(9-27-17(15)20(24,25)26)12-3-2-4-13(12)14-8-11(19(21,22)23)5-6-16(14)28/h5-9,28H,2-4H2,1H3
InChIKeyXSAKGNFACPCFNF-UHFFFAOYSA-N
MW431.33 g/mol
LogP5.71
Rot. Bonds3

About methyl 5-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate

methyl 5-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 87627150) has the molecular formula C20H15F6NO3 and a molecular weight of 431.33 g/mol. Its IUPAC name is methyl 5-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID87627150
Molecular FormulaC20H15F6NO3
Molecular Weight431.33 g/mol
Exact Mass431.10
IUPAC Namemethyl 5-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2=C(c3cc(C(F)(F)F)ccc3O)CCC2)cnc1C(F)(F)F
InChIInChI=1S/C20H15F6NO3/c1-30-18(29)15-7-10(9-27-17(15)20(24,25)26)12-3-2-4-13(12)14-8-11(19(21,22)23)5-6-16(14)28/h5-9,28H,2-4H2,1H3
InChIKeyXSAKGNFACPCFNF-UHFFFAOYSA-N
XLogP5.71
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.33
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 6-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 135979827
methyl 2-chloro-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 87395859
methyl 2-amino-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134634074
methyl 2-amino-5-[3,5-bis(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 169133865
methyl 2-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634404
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
ethane;methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate
CID 156850074
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
2-methoxy-5-[2-methoxy-5-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 53224496
methyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate
CID 118704463
methyl 2-(trifluoromethyl)pyridine-3-carboxylate;dihydrochloride
CID 141197629
2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)phenol
CID 172879520

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 87627150) is methyl 5-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cc(C2=C(c3cc(C(F)(F)F)ccc3O)CCC2)cnc1C(F)(F)F.
What is the InChIKey of methyl 5-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is XSAKGNFACPCFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6NO3/c1-30-18(29)15-7-10(9-27-17(15)20(24,25)26)12-3-2-4-13(12)14-8-11(19(21,22)23)5-6-16(14)28/h5-9,28H,2-4H2,1H3.
What are the key properties of methyl 5-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
methyl 5-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 431.33 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 87627150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).