3-[(2-chlorophenyl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile

C23H16ClF3N2S — CID 3585332

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
SMILESN#Cc1c(SCc2ccccc2Cl)nc(-c2cccc(C(F)(F)F)c2)c2c1CCC2
InChIInChI=1S/C23H16ClF3N2S/c24-20-10-2-1-5-15(20)13-30-22-19(12-28)17-8-4-9-18(17)21(29-22)14-6-3-7-16(11-14)23(25,26)27/h1-3,5-7,10-11H,4,8-9,13H2
InChIKeyWMKPVPYPIOARMB-UHFFFAOYSA-N
MW444.91 g/mol
LogP7.07
Rot. Bonds4

About 3-[(2-chlorophenyl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile

3-[(2-chlorophenyl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile (PubChem CID 3585332) has the molecular formula C23H16ClF3N2S and a molecular weight of 444.91 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
PubChem CID3585332
Molecular FormulaC23H16ClF3N2S
Molecular Weight444.91 g/mol
Exact Mass444.07
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
SMILESN#Cc1c(SCc2ccccc2Cl)nc(-c2cccc(C(F)(F)F)c2)c2c1CCC2
InChIInChI=1S/C23H16ClF3N2S/c24-20-10-2-1-5-15(20)13-30-22-19(12-28)17-8-4-9-18(17)21(29-22)14-6-3-7-16(11-14)23(25,26)27/h1-3,5-7,10-11H,4,8-9,13H2
InChIKeyWMKPVPYPIOARMB-UHFFFAOYSA-N
XLogP7.07
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.91
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile (CID 3585332) is 3-[(2-chlorophenyl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile is N#Cc1c(SCc2ccccc2Cl)nc(-c2cccc(C(F)(F)F)c2)c2c1CCC2.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
The InChIKey is WMKPVPYPIOARMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N2S/c24-20-10-2-1-5-15(20)13-30-22-19(12-28)17-8-4-9-18(17)21(29-22)14-6-3-7-16(11-14)23(25,26)27/h1-3,5-7,10-11H,4,8-9,13H2.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
3-[(2-chlorophenyl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile has a molecular weight of 444.91 g/mol, XLogP of 7.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile is sourced from PubChem (CID 3585332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).