5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(2,3,4,5,6-pentafluorophenyl)pentanenitrile

C22H20ClF5N2O — CID 10647579

IUPAC5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(2,3,4,5,6-pentafluorophenyl)pentanenitrile
SMILESN#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H20ClF5N2O/c23-15-5-3-14(4-6-15)22(31)7-10-30(11-8-22)9-1-2-13(12-29)16-17(24)19(26)21(28)20(27)18(16)25/h3-6,13,31H,1-2,7-11H2
InChIKeySFINWUNHLAYVIS-UHFFFAOYSA-N
MW458.86 g/mol
LogP5.41
Rot. Bonds6

About 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(2,3,4,5,6-pentafluorophenyl)pentanenitrile

5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(2,3,4,5,6-pentafluorophenyl)pentanenitrile (PubChem CID 10647579) has the molecular formula C22H20ClF5N2O and a molecular weight of 458.86 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(2,3,4,5,6-pentafluorophenyl)pentanenitrile.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(2,3,4,5,6-pentafluorophenyl)pentanenitrile
PubChem CID10647579
Molecular FormulaC22H20ClF5N2O
Molecular Weight458.86 g/mol
Exact Mass458.12
IUPAC Name5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(2,3,4,5,6-pentafluorophenyl)pentanenitrile
SMILESN#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H20ClF5N2O/c23-15-5-3-14(4-6-15)22(31)7-10-30(11-8-22)9-1-2-13(12-29)16-17(24)19(26)21(28)20(27)18(16)25/h3-6,13,31H,1-2,7-11H2
InChIKeySFINWUNHLAYVIS-UHFFFAOYSA-N
XLogP5.41
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.86
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(2,3,4,5,6-pentafluorophenyl)pentanenitrile?
The IUPAC name of 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(2,3,4,5,6-pentafluorophenyl)pentanenitrile (CID 10647579) is 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(2,3,4,5,6-pentafluorophenyl)pentanenitrile.
What is the SMILES notation for 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(2,3,4,5,6-pentafluorophenyl)pentanenitrile?
The canonical SMILES for 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(2,3,4,5,6-pentafluorophenyl)pentanenitrile is N#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(2,3,4,5,6-pentafluorophenyl)pentanenitrile?
The InChIKey is SFINWUNHLAYVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF5N2O/c23-15-5-3-14(4-6-15)22(31)7-10-30(11-8-22)9-1-2-13(12-29)16-17(24)19(26)21(28)20(27)18(16)25/h3-6,13,31H,1-2,7-11H2.
What are the key properties of 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(2,3,4,5,6-pentafluorophenyl)pentanenitrile?
5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(2,3,4,5,6-pentafluorophenyl)pentanenitrile has a molecular weight of 458.86 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(2,3,4,5,6-pentafluorophenyl)pentanenitrile is sourced from PubChem (CID 10647579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).