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

C20H23F3N4O2 — CID 67740122

IUPAC[6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone
SMILESCC(C)(O)CC1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3)n2)CCN1
InChIInChI=1S/C20H23F3N4O2/c1-19(2,29)10-14-12-27(9-8-25-14)16-6-5-15(20(21,22)23)17(26-16)18(28)13-4-3-7-24-11-13/h3-7,11,14,25,29H,8-10,12H2,1-2H3
InChIKeyJOTPZOWGBBUOIW-UHFFFAOYSA-N
MW408.42 g/mol
LogP2.67
Rot. Bonds5

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

[6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone (PubChem CID 67740122) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is [6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone
PubChem CID67740122
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name[6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone
SMILESCC(C)(O)CC1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3)n2)CCN1
InChIInChI=1S/C20H23F3N4O2/c1-19(2,29)10-14-12-27(9-8-25-14)16-6-5-15(20(21,22)23)17(26-16)18(28)13-4-3-7-24-11-13/h3-7,11,14,25,29H,8-10,12H2,1-2H3
InChIKeyJOTPZOWGBBUOIW-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone?
The IUPAC name of [6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone (CID 67740122) is [6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone.
What is the SMILES notation for [6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone?
The canonical SMILES for [6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone is CC(C)(O)CC1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3)n2)CCN1.
What is the InChIKey of [6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone?
The InChIKey is JOTPZOWGBBUOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-19(2,29)10-14-12-27(9-8-25-14)16-6-5-15(20(21,22)23)17(26-16)18(28)13-4-3-7-24-11-13/h3-7,11,14,25,29H,8-10,12H2,1-2H3.
What are the key properties of [6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone?
[6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone has a molecular weight of 408.42 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone is sourced from PubChem (CID 67740122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).