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

C26H20ClF4NO2S — CID 143033926

IUPACmethyl 6-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C2=C(c3cc(C(F)(F)F)ccc3SCc3ccc(F)cc3Cl)CCC2)n1
InChIInChI=1S/C26H20ClF4NO2S/c1-34-25(33)23-7-3-6-22(32-23)19-5-2-4-18(19)20-12-16(26(29,30)31)9-11-24(20)35-14-15-8-10-17(28)13-21(15)27/h3,6-13H,2,4-5,14H2,1H3
InChIKeyBSGPTDINGIUJOD-UHFFFAOYSA-N
MW521.96 g/mol
LogP8.07
Rot. Bonds6

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

methyl 6-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate (PubChem CID 143033926) has the molecular formula C26H20ClF4NO2S and a molecular weight of 521.96 g/mol. Its IUPAC name is methyl 6-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
PubChem CID143033926
Molecular FormulaC26H20ClF4NO2S
Molecular Weight521.96 g/mol
Exact Mass521.08
IUPAC Namemethyl 6-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C2=C(c3cc(C(F)(F)F)ccc3SCc3ccc(F)cc3Cl)CCC2)n1
InChIInChI=1S/C26H20ClF4NO2S/c1-34-25(33)23-7-3-6-22(32-23)19-5-2-4-18(19)20-12-16(26(29,30)31)9-11-24(20)35-14-15-8-10-17(28)13-21(15)27/h3,6-13H,2,4-5,14H2,1H3
InChIKeyBSGPTDINGIUJOD-UHFFFAOYSA-N
XLogP8.07
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.96
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate (CID 143033926) is methyl 6-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate is COC(=O)c1cccc(C2=C(c3cc(C(F)(F)F)ccc3SCc3ccc(F)cc3Cl)CCC2)n1.
What is the InChIKey of methyl 6-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate?
The InChIKey is BSGPTDINGIUJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF4NO2S/c1-34-25(33)23-7-3-6-22(32-23)19-5-2-4-18(19)20-12-16(26(29,30)31)9-11-24(20)35-14-15-8-10-17(28)13-21(15)27/h3,6-13H,2,4-5,14H2,1H3.
What are the key properties of methyl 6-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate?
methyl 6-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate has a molecular weight of 521.96 g/mol, XLogP of 8.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 143033926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).