2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C18H16ClF4N3O — CID 3302336

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ncc(C(F)(F)F)cc1Cl)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H16ClF4N3O/c19-15-9-12(18(21,22)23)11-24-16(15)10-17(27)26-7-5-25(6-8-26)14-3-1-13(20)2-4-14/h1-4,9,11H,5-8,10H2
InChIKeySTERGSGSZGCTKH-UHFFFAOYSA-N
MW401.79 g/mol
LogP3.78
Rot. Bonds3

About 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 3302336) has the molecular formula C18H16ClF4N3O and a molecular weight of 401.79 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID3302336
Molecular FormulaC18H16ClF4N3O
Molecular Weight401.79 g/mol
Exact Mass401.09
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ncc(C(F)(F)F)cc1Cl)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H16ClF4N3O/c19-15-9-12(18(21,22)23)11-24-16(15)10-17(27)26-7-5-25(6-8-26)14-3-1-13(20)2-4-14/h1-4,9,11H,5-8,10H2
InChIKeySTERGSGSZGCTKH-UHFFFAOYSA-N
XLogP3.78
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.79
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 3302336) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is O=C(Cc1ncc(C(F)(F)F)cc1Cl)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is STERGSGSZGCTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF4N3O/c19-15-9-12(18(21,22)23)11-24-16(15)10-17(27)26-7-5-25(6-8-26)14-3-1-13(20)2-4-14/h1-4,9,11H,5-8,10H2.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 401.79 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3302336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).