1-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]ethanone

C26H25F3N4O3 — CID 21111376

IUPAC1-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(-c3cnc(N)c(OCc4ccccc4C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C26H25F3N4O3/c1-17(34)32-10-12-33(13-11-32)25(35)19-8-6-18(7-9-19)21-14-23(24(30)31-15-21)36-16-20-4-2-3-5-22(20)26(27,28)29/h2-9,14-15H,10-13,16H2,1H3,(H2,30,31)
InChIKeyPQVQPPYKNBCSIZ-UHFFFAOYSA-N
MW498.51 g/mol
LogP4.23
Rot. Bonds5

About 1-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]ethanone

1-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]ethanone (PubChem CID 21111376) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is 1-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]ethanone
PubChem CID21111376
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name1-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(-c3cnc(N)c(OCc4ccccc4C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C26H25F3N4O3/c1-17(34)32-10-12-33(13-11-32)25(35)19-8-6-18(7-9-19)21-14-23(24(30)31-15-21)36-16-20-4-2-3-5-22(20)26(27,28)29/h2-9,14-15H,10-13,16H2,1H3,(H2,30,31)
InChIKeyPQVQPPYKNBCSIZ-UHFFFAOYSA-N
XLogP4.23
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]ethanone (CID 21111376) is 1-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccc(-c3cnc(N)c(OCc4ccccc4C(F)(F)F)c3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]ethanone?
The InChIKey is PQVQPPYKNBCSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c1-17(34)32-10-12-33(13-11-32)25(35)19-8-6-18(7-9-19)21-14-23(24(30)31-15-21)36-16-20-4-2-3-5-22(20)26(27,28)29/h2-9,14-15H,10-13,16H2,1H3,(H2,30,31).
What are the key properties of 1-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]ethanone?
1-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 498.51 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 21111376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).