[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone

C18H19ClF3N3OS — CID 9439669

IUPAC[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone
SMILESCCc1cc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)sc1C
InChIInChI=1S/C18H19ClF3N3OS/c1-3-12-8-15(27-11(12)2)17(26)25-6-4-24(5-7-25)16-14(19)9-13(10-23-16)18(20,21)22/h8-10H,3-7H2,1-2H3
InChIKeyISGPPQVEDPIXPK-UHFFFAOYSA-N
MW417.88 g/mol
LogP4.65
Rot. Bonds3

About [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone

[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone (PubChem CID 9439669) has the molecular formula C18H19ClF3N3OS and a molecular weight of 417.88 g/mol. Its IUPAC name is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone
PubChem CID9439669
Molecular FormulaC18H19ClF3N3OS
Molecular Weight417.88 g/mol
Exact Mass417.09
IUPAC Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone
SMILESCCc1cc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)sc1C
InChIInChI=1S/C18H19ClF3N3OS/c1-3-12-8-15(27-11(12)2)17(26)25-6-4-24(5-7-25)16-14(19)9-13(10-23-16)18(20,21)22/h8-10H,3-7H2,1-2H3
InChIKeyISGPPQVEDPIXPK-UHFFFAOYSA-N
XLogP4.65
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone?
The IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone (CID 9439669) is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone is CCc1cc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)sc1C.
What is the InChIKey of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone?
The InChIKey is ISGPPQVEDPIXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3OS/c1-3-12-8-15(27-11(12)2)17(26)25-6-4-24(5-7-25)16-14(19)9-13(10-23-16)18(20,21)22/h8-10H,3-7H2,1-2H3.
What are the key properties of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone?
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone has a molecular weight of 417.88 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 9439669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).