sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylate

C26H16ClF7NNaO3 — CID 87629367

IUPACsodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylate
SMILESO=C([O-])c1cc(C(F)(F)F)cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(F)cc3Cl)CCC2)n1.[Na+]
InChIInChI=1S/C26H17ClF7NO3.Na/c27-20-11-16(28)6-4-13(20)12-38-23-7-5-14(25(29,30)31)8-19(23)17-2-1-3-18(17)21-9-15(26(32,33)34)10-22(35-21)24(36)37;/h4-11H,1-3,12H2,(H,36,37);/q;+1/p-1
InChIKeyXIFPDMODAZSXBM-UHFFFAOYSA-M
MW581.85 g/mol
LogP3.95
Rot. Bonds6

About sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylate

sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 87629367) has the molecular formula C26H16ClF7NNaO3 and a molecular weight of 581.85 g/mol. Its IUPAC name is sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namesodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID87629367
Molecular FormulaC26H16ClF7NNaO3
Molecular Weight581.85 g/mol
Exact Mass581.06
IUPAC Namesodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylate
SMILESO=C([O-])c1cc(C(F)(F)F)cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(F)cc3Cl)CCC2)n1.[Na+]
InChIInChI=1S/C26H17ClF7NO3.Na/c27-20-11-16(28)6-4-13(20)12-38-23-7-5-14(25(29,30)31)8-19(23)17-2-1-3-18(17)21-9-15(26(32,33)34)10-22(35-21)24(36)37;/h4-11H,1-3,12H2,(H,36,37);/q;+1/p-1
InChIKeyXIFPDMODAZSXBM-UHFFFAOYSA-M
XLogP3.95
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.85
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylate (CID 87629367) is sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylate is O=C([O-])c1cc(C(F)(F)F)cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(F)cc3Cl)CCC2)n1.[Na+].
What is the InChIKey of sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is XIFPDMODAZSXBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H17ClF7NO3.Na/c27-20-11-16(28)6-4-13(20)12-38-23-7-5-14(25(29,30)31)8-19(23)17-2-1-3-18(17)21-9-15(26(32,33)34)10-22(35-21)24(36)37;/h4-11H,1-3,12H2,(H,36,37);/q;+1/p-1.
What are the key properties of sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylate?
sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 581.85 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 87629367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).