[6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone

C20H23F3N4O2 — CID 67740130

IUPAC[6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone
SMILESCC(C)C(O)C1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3)n2)CCN1
InChIInChI=1S/C20H23F3N4O2/c1-12(2)18(28)15-11-27(9-8-25-15)16-6-5-14(20(21,22)23)17(26-16)19(29)13-4-3-7-24-10-13/h3-7,10,12,15,18,25,28H,8-9,11H2,1-2H3
InChIKeyWTIFOVFGFCGTRF-UHFFFAOYSA-N
MW408.42 g/mol
LogP2.52
Rot. Bonds5

About [6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone

[6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone (PubChem CID 67740130) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is [6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone
PubChem CID67740130
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name[6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone
SMILESCC(C)C(O)C1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3)n2)CCN1
InChIInChI=1S/C20H23F3N4O2/c1-12(2)18(28)15-11-27(9-8-25-15)16-6-5-14(20(21,22)23)17(26-16)19(29)13-4-3-7-24-10-13/h3-7,10,12,15,18,25,28H,8-9,11H2,1-2H3
InChIKeyWTIFOVFGFCGTRF-UHFFFAOYSA-N
XLogP2.52
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone?
The IUPAC name of [6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone (CID 67740130) is [6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone.
What is the SMILES notation for [6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone?
The canonical SMILES for [6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone is CC(C)C(O)C1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3)n2)CCN1.
What is the InChIKey of [6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone?
The InChIKey is WTIFOVFGFCGTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-12(2)18(28)15-11-27(9-8-25-15)16-6-5-14(20(21,22)23)17(26-16)19(29)13-4-3-7-24-10-13/h3-7,10,12,15,18,25,28H,8-9,11H2,1-2H3.
What are the key properties of [6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone?
[6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone has a molecular weight of 408.42 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone is sourced from PubChem (CID 67740130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).