2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-hexan-3-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

C30H33F2N7O — CID 123275720

IUPAC2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-hexan-3-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCCCC(CC)c1cc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)ncn1
InChIInChI=1S/C30H33F2N7O/c1-3-5-21(4-2)26-18-27(34-20-33-26)37-14-16-38(17-15-37)28(40)19-39-30(23-8-12-25(32)13-9-23)35-29(36-39)22-6-10-24(31)11-7-22/h6-13,18,20-21H,3-5,14-17,19H2,1-2H3
InChIKeyXXGLEIQLNNJSKS-UHFFFAOYSA-N
MW545.64 g/mol
LogP5.32
Rot. Bonds9

About 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-hexan-3-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-hexan-3-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 123275720) has the molecular formula C30H33F2N7O and a molecular weight of 545.64 g/mol. Its IUPAC name is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-hexan-3-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-hexan-3-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID123275720
Molecular FormulaC30H33F2N7O
Molecular Weight545.64 g/mol
Exact Mass545.27
IUPAC Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-hexan-3-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCCCC(CC)c1cc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)ncn1
InChIInChI=1S/C30H33F2N7O/c1-3-5-21(4-2)26-18-27(34-20-33-26)37-14-16-38(17-15-37)28(40)19-39-30(23-8-12-25(32)13-9-23)35-29(36-39)22-6-10-24(31)11-7-22/h6-13,18,20-21H,3-5,14-17,19H2,1-2H3
InChIKeyXXGLEIQLNNJSKS-UHFFFAOYSA-N
XLogP5.32
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Imidazo[1,2-a]pyrazin-8(5H)-one, 7-[(3,4-difluorophenyl)methyl]-6,7-dihydro-2-[5-methyl-2-[(1-methyl-1H-pyrazol-5-yl)amino]-4-pyrimidinyl]-
CID 129116809
(6S)-7-[(3,4-difluorophenyl)methyl]-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 129136448
3-[3-(4-Fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 9550745
7-ethyl-8-(4-fluorophenyl)-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one
CID 58405571
2-[4-(4-Fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 71585302
2-[4-(4-Fluorophenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71585613
2-[4-(4-Methylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71585614
2-[4-(4-Fluoro-3,5-dimethylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71585719
2-[4-(4-Fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71586584
2-[4-(4-Fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyridazin-3-ylpiperazin-1-yl)ethanone
CID 71586585
2-[4-(4-Fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 71586682
2-[4-(4-Fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethanone
CID 71586684

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-hexan-3-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-hexan-3-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 123275720) is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-hexan-3-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-hexan-3-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-hexan-3-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is CCCC(CC)c1cc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)ncn1.
What is the InChIKey of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-hexan-3-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is XXGLEIQLNNJSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7O/c1-3-5-21(4-2)26-18-27(34-20-33-26)37-14-16-38(17-15-37)28(40)19-39-30(23-8-12-25(32)13-9-23)35-29(36-39)22-6-10-24(31)11-7-22/h6-13,18,20-21H,3-5,14-17,19H2,1-2H3.
What are the key properties of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-hexan-3-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-hexan-3-ylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 545.64 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6-hexan-3-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 123275720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).