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

C18H14ClF3N4O2S — CID 55483809

IUPAC[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
SMILESO=C(c1cc(-c2cccs2)on1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H14ClF3N4O2S/c19-12-8-11(18(20,21)22)10-23-16(12)25-3-5-26(6-4-25)17(27)13-9-14(28-24-13)15-2-1-7-29-15/h1-2,7-10H,3-6H2
InChIKeyBQKJXFPYYPQGKM-UHFFFAOYSA-N
MW442.85 g/mol
LogP4.43
Rot. Bonds3

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

[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone (PubChem CID 55483809) has the molecular formula C18H14ClF3N4O2S and a molecular weight of 442.85 g/mol. Its IUPAC name is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
PubChem CID55483809
Molecular FormulaC18H14ClF3N4O2S
Molecular Weight442.85 g/mol
Exact Mass442.05
IUPAC Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
SMILESO=C(c1cc(-c2cccs2)on1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H14ClF3N4O2S/c19-12-8-11(18(20,21)22)10-23-16(12)25-3-5-26(6-4-25)17(27)13-9-14(28-24-13)15-2-1-7-29-15/h1-2,7-10H,3-6H2
InChIKeyBQKJXFPYYPQGKM-UHFFFAOYSA-N
XLogP4.43
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.85
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone (CID 55483809) is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone is O=C(c1cc(-c2cccs2)on1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone?
The InChIKey is BQKJXFPYYPQGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O2S/c19-12-8-11(18(20,21)22)10-23-16(12)25-3-5-26(6-4-25)17(27)13-9-14(28-24-13)15-2-1-7-29-15/h1-2,7-10H,3-6H2.
What are the key properties of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone?
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone has a molecular weight of 442.85 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 55483809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).