[3,5-bis(trifluoromethyl)phenyl]-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone

C20H16ClF6NO2 — CID 2809531

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H16ClF6NO2/c21-16-3-1-13(2-4-16)18(30)5-7-28(8-6-18)17(29)12-9-14(19(22,23)24)11-15(10-12)20(25,26)27/h1-4,9-11,30H,5-8H2
InChIKeyMQFCNAHIVIFSLX-UHFFFAOYSA-N
MW451.79 g/mol
LogP5.50
Rot. Bonds2

About [3,5-bis(trifluoromethyl)phenyl]-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone (PubChem CID 2809531) has the molecular formula C20H16ClF6NO2 and a molecular weight of 451.79 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone
PubChem CID2809531
Molecular FormulaC20H16ClF6NO2
Molecular Weight451.79 g/mol
Exact Mass451.08
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H16ClF6NO2/c21-16-3-1-13(2-4-16)18(30)5-7-28(8-6-18)17(29)12-9-14(19(22,23)24)11-15(10-12)20(25,26)27/h1-4,9-11,30H,5-8H2
InChIKeyMQFCNAHIVIFSLX-UHFFFAOYSA-N
XLogP5.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.79
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone (CID 2809531) is [3,5-bis(trifluoromethyl)phenyl]-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(O)(c2ccc(Cl)cc2)CC1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone?
The InChIKey is MQFCNAHIVIFSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF6NO2/c21-16-3-1-13(2-4-16)18(30)5-7-28(8-6-18)17(29)12-9-14(19(22,23)24)11-15(10-12)20(25,26)27/h1-4,9-11,30H,5-8H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone has a molecular weight of 451.79 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 2809531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).