1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione

C18H17ClF3N3O2S — CID 43003917

IUPAC1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1cccs1
InChIInChI=1S/C18H17ClF3N3O2S/c19-13-10-12(18(20,21)22)11-23-17(13)25-7-5-24(6-8-25)16(27)4-3-14(26)15-2-1-9-28-15/h1-2,9-11H,3-8H2
InChIKeyLOOLLZZCOBQIQB-UHFFFAOYSA-N
MW431.87 g/mol
LogP4.13
Rot. Bonds5

About 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione

1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 43003917) has the molecular formula C18H17ClF3N3O2S and a molecular weight of 431.87 g/mol. Its IUPAC name is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
PubChem CID43003917
Molecular FormulaC18H17ClF3N3O2S
Molecular Weight431.87 g/mol
Exact Mass431.07
IUPAC Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1cccs1
InChIInChI=1S/C18H17ClF3N3O2S/c19-13-10-12(18(20,21)22)11-23-17(13)25-7-5-24(6-8-25)16(27)4-3-14(26)15-2-1-9-28-15/h1-2,9-11H,3-8H2
InChIKeyLOOLLZZCOBQIQB-UHFFFAOYSA-N
XLogP4.13
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione (CID 43003917) is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione is O=C(CCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1cccs1.
What is the InChIKey of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is LOOLLZZCOBQIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O2S/c19-13-10-12(18(20,21)22)11-23-17(13)25-7-5-24(6-8-25)16(27)4-3-14(26)15-2-1-9-28-15/h1-2,9-11H,3-8H2.
What are the key properties of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 431.87 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 43003917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).