6-[2-[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid

C26H19F6NO3 — CID 11156434

IUPAC6-[2-[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C2=C(c3cc(C(F)(F)F)ccc3OCc3cc(F)c(F)cc3F)CCCC2)n1
InChIInChI=1S/C26H19F6NO3/c27-19-12-21(29)20(28)10-14(19)13-36-24-9-8-15(26(30,31)32)11-18(24)16-4-1-2-5-17(16)22-6-3-7-23(33-22)25(34)35/h3,6-12H,1-2,4-5,13H2,(H,34,35)
InChIKeyOZYZKFPNGIMLOM-UHFFFAOYSA-N
MW507.43 g/mol
LogP7.28
Rot. Bonds6

About 6-[2-[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid

6-[2-[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid (PubChem CID 11156434) has the molecular formula C26H19F6NO3 and a molecular weight of 507.43 g/mol. Its IUPAC name is 6-[2-[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid
PubChem CID11156434
Molecular FormulaC26H19F6NO3
Molecular Weight507.43 g/mol
Exact Mass507.13
IUPAC Name6-[2-[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C2=C(c3cc(C(F)(F)F)ccc3OCc3cc(F)c(F)cc3F)CCCC2)n1
InChIInChI=1S/C26H19F6NO3/c27-19-12-21(29)20(28)10-14(19)13-36-24-9-8-15(26(30,31)32)11-18(24)16-4-1-2-5-17(16)22-6-3-7-23(33-22)25(34)35/h3,6-12H,1-2,4-5,13H2,(H,34,35)
InChIKeyOZYZKFPNGIMLOM-UHFFFAOYSA-N
XLogP7.28
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.43
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[2-[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid (CID 11156434) is 6-[2-[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(C2=C(c3cc(C(F)(F)F)ccc3OCc3cc(F)c(F)cc3F)CCCC2)n1.
What is the InChIKey of 6-[2-[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid?
The InChIKey is OZYZKFPNGIMLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F6NO3/c27-19-12-21(29)20(28)10-14(19)13-36-24-9-8-15(26(30,31)32)11-18(24)16-4-1-2-5-17(16)22-6-3-7-23(33-22)25(34)35/h3,6-12H,1-2,4-5,13H2,(H,34,35).
What are the key properties of 6-[2-[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid?
6-[2-[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid has a molecular weight of 507.43 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 11156434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).