1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]-2-chloroethanone

C18H15ClF6N2OS — CID 59571564

IUPAC1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]-2-chloroethanone
SMILESO=C(CCl)N1CCC(c2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)s2)CC1
InChIInChI=1S/C18H15ClF6N2OS/c19-8-15(28)27-3-1-10(2-4-27)14-9-26-16(29-14)11-5-12(17(20,21)22)7-13(6-11)18(23,24)25/h5-7,9-10H,1-4,8H2
InChIKeyJGXRTBJIGTYMJE-UHFFFAOYSA-N
MW456.84 g/mol
LogP5.79
Rot. Bonds3

About 1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]-2-chloroethanone

1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]-2-chloroethanone (PubChem CID 59571564) has the molecular formula C18H15ClF6N2OS and a molecular weight of 456.84 g/mol. Its IUPAC name is 1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]-2-chloroethanone
PubChem CID59571564
Molecular FormulaC18H15ClF6N2OS
Molecular Weight456.84 g/mol
Exact Mass456.05
IUPAC Name1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]-2-chloroethanone
SMILESO=C(CCl)N1CCC(c2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)s2)CC1
InChIInChI=1S/C18H15ClF6N2OS/c19-8-15(28)27-3-1-10(2-4-27)14-9-26-16(29-14)11-5-12(17(20,21)22)7-13(6-11)18(23,24)25/h5-7,9-10H,1-4,8H2
InChIKeyJGXRTBJIGTYMJE-UHFFFAOYSA-N
XLogP5.79
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.84
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]-2-chloroethanone?
The IUPAC name of 1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]-2-chloroethanone (CID 59571564) is 1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]-2-chloroethanone.
What is the SMILES notation for 1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]-2-chloroethanone?
The canonical SMILES for 1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]-2-chloroethanone is O=C(CCl)N1CCC(c2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)s2)CC1.
What is the InChIKey of 1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]-2-chloroethanone?
The InChIKey is JGXRTBJIGTYMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF6N2OS/c19-8-15(28)27-3-1-10(2-4-27)14-9-26-16(29-14)11-5-12(17(20,21)22)7-13(6-11)18(23,24)25/h5-7,9-10H,1-4,8H2.
What are the key properties of 1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]-2-chloroethanone?
1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]-2-chloroethanone has a molecular weight of 456.84 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]-2-chloroethanone is sourced from PubChem (CID 59571564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).