2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone

C20H30F3N5O — CID 57442646

IUPAC2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCC(C)N1CCN(C(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2C)CC1
InChIInChI=1S/C20H30F3N5O/c1-15(2)25-6-8-26(9-7-25)19(29)14-27-10-11-28(13-16(27)3)18-5-4-17(12-24-18)20(21,22)23/h4-5,12,15-16H,6-11,13-14H2,1-3H3
InChIKeyBZZWQHSIZWHKRB-UHFFFAOYSA-N
MW413.49 g/mol
LogP2.16
Rot. Bonds4

About 2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone

2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone (PubChem CID 57442646) has the molecular formula C20H30F3N5O and a molecular weight of 413.49 g/mol. Its IUPAC name is 2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
PubChem CID57442646
Molecular FormulaC20H30F3N5O
Molecular Weight413.49 g/mol
Exact Mass413.24
IUPAC Name2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCC(C)N1CCN(C(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2C)CC1
InChIInChI=1S/C20H30F3N5O/c1-15(2)25-6-8-26(9-7-25)19(29)14-27-10-11-28(13-16(27)3)18-5-4-17(12-24-18)20(21,22)23/h4-5,12,15-16H,6-11,13-14H2,1-3H3
InChIKeyBZZWQHSIZWHKRB-UHFFFAOYSA-N
XLogP2.16
TPSA42.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone (CID 57442646) is 2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone is CC(C)N1CCN(C(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2C)CC1.
What is the InChIKey of 2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The InChIKey is BZZWQHSIZWHKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N5O/c1-15(2)25-6-8-26(9-7-25)19(29)14-27-10-11-28(13-16(27)3)18-5-4-17(12-24-18)20(21,22)23/h4-5,12,15-16H,6-11,13-14H2,1-3H3.
What are the key properties of 2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone has a molecular weight of 413.49 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 57442646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).