ethane;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one;propane

C23H37F3N4O3 — CID 143816457

IUPACethane;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one;propane
SMILESCC.CC.CCC.O=c1cc(N2CCN(Cc3cc(OC(F)(F)F)ccc3O)CC2)nc[nH]1
InChIInChI=1S/C16H17F3N4O3.C3H8.2C2H6/c17-16(18,19)26-12-1-2-13(24)11(7-12)9-22-3-5-23(6-4-22)14-8-15(25)21-10-20-14;1-3-2;2*1-2/h1-2,7-8,10,24H,3-6,9H2,(H,20,21,25);3H2,1-2H3;2*1-2H3
InChIKeyKVXMIONTAWCURM-UHFFFAOYSA-N
MW474.57 g/mol
LogP5.16
Rot. Bonds4

About ethane;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one;propane

ethane;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one;propane (PubChem CID 143816457) has the molecular formula C23H37F3N4O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is ethane;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one;propane.

Molecular Properties

Compound Nameethane;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one;propane
PubChem CID143816457
Molecular FormulaC23H37F3N4O3
Molecular Weight474.57 g/mol
Exact Mass474.28
IUPAC Nameethane;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one;propane
SMILESCC.CC.CCC.O=c1cc(N2CCN(Cc3cc(OC(F)(F)F)ccc3O)CC2)nc[nH]1
InChIInChI=1S/C16H17F3N4O3.C3H8.2C2H6/c17-16(18,19)26-12-1-2-13(24)11(7-12)9-22-3-5-23(6-4-22)14-8-15(25)21-10-20-14;1-3-2;2*1-2/h1-2,7-8,10,24H,3-6,9H2,(H,20,21,25);3H2,1-2H3;2*1-2H3
InChIKeyKVXMIONTAWCURM-UHFFFAOYSA-N
XLogP5.16
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

6-[4-(2-Hydroxy-5-trifluoromethoxy-benzyl)-piperazin-1-yl]-3H-pyrimidin-4-one
CID 135879445
6-[4-(5-Fluoro-2-hydroxy-benzyl)-piperazin-1-yl]-3H-pyrimidin-4-one
CID 136102565
6-[4-(3,5-Difluoro-2-hydroxy-benzyl)-piperazin-1-yl]-3H-pyrimidin-4-one
CID 136102567
6-[4-(3-Fluoro-2-hydroxy-benzyl)-piperazin-1-yl]-3H-pyrimidin-4-one
CID 136102582
4-[4-[(3-bromo-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 158850268
N-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377476
N-[(2-hydroxy-5-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377477
N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378346
N-ethyl-N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378347
1-[(2-Hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474163
1-[[2-(Difluoromethoxy)-5-methoxyphenyl]methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 109670515
1-[[2-(Difluoromethoxy)-5-methoxyphenyl]methyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine
CID 109670519

Frequently Asked Questions

What is the IUPAC name of ethane;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one;propane?
The IUPAC name of ethane;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one;propane (CID 143816457) is ethane;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one;propane.
What is the SMILES notation for ethane;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one;propane?
The canonical SMILES for ethane;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one;propane is CC.CC.CCC.O=c1cc(N2CCN(Cc3cc(OC(F)(F)F)ccc3O)CC2)nc[nH]1.
What is the InChIKey of ethane;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one;propane?
The InChIKey is KVXMIONTAWCURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O3.C3H8.2C2H6/c17-16(18,19)26-12-1-2-13(24)11(7-12)9-22-3-5-23(6-4-22)14-8-15(25)21-10-20-14;1-3-2;2*1-2/h1-2,7-8,10,24H,3-6,9H2,(H,20,21,25);3H2,1-2H3;2*1-2H3.
What are the key properties of ethane;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one;propane?
ethane;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one;propane has a molecular weight of 474.57 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one;propane is sourced from PubChem (CID 143816457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).