1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazin-2-one

C18H15F6N3O — CID 71730382

IUPAC1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazin-2-one
SMILESO=C1CNCCN1Cc1cncc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H15F6N3O/c19-17(20,21)14-4-12(5-15(6-14)18(22,23)24)13-3-11(7-26-8-13)10-27-2-1-25-9-16(27)28/h3-8,25H,1-2,9-10H2
InChIKeyPZVXJBQVDYCYJO-UHFFFAOYSA-N
MW403.33 g/mol
LogP3.72
Rot. Bonds3

About 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazin-2-one

1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazin-2-one (PubChem CID 71730382) has the molecular formula C18H15F6N3O and a molecular weight of 403.33 g/mol. Its IUPAC name is 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazin-2-one
PubChem CID71730382
Molecular FormulaC18H15F6N3O
Molecular Weight403.33 g/mol
Exact Mass403.11
IUPAC Name1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazin-2-one
SMILESO=C1CNCCN1Cc1cncc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H15F6N3O/c19-17(20,21)14-4-12(5-15(6-14)18(22,23)24)13-3-11(7-26-8-13)10-27-2-1-25-9-16(27)28/h3-8,25H,1-2,9-10H2
InChIKeyPZVXJBQVDYCYJO-UHFFFAOYSA-N
XLogP3.72
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazin-2-one?
The IUPAC name of 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazin-2-one (CID 71730382) is 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazin-2-one.
What is the SMILES notation for 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazin-2-one?
The canonical SMILES for 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazin-2-one is O=C1CNCCN1Cc1cncc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazin-2-one?
The InChIKey is PZVXJBQVDYCYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6N3O/c19-17(20,21)14-4-12(5-15(6-14)18(22,23)24)13-3-11(7-26-8-13)10-27-2-1-25-9-16(27)28/h3-8,25H,1-2,9-10H2.
What are the key properties of 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazin-2-one?
1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazin-2-one has a molecular weight of 403.33 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazin-2-one is sourced from PubChem (CID 71730382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).