2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;4-chloro-3-iodo-5-(trifluoromethyl)-1H-pyrazole;2-[4-chloro-5-iodo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane

C35H37Cl5F6I2N8O4 — CID 158614008

IUPAC2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;4-chloro-3-iodo-5-(trifluoromethyl)-1H-pyrazole;2-[4-chloro-5-iodo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane
SMILESC.COc1cc(N2CCN(C(=O)CCl)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3I)CC2)ccc1Cl.FC(F)(F)c1[nH]nc(I)c1Cl
InChIInChI=1S/C17H16Cl2F3IN4O2.C13H16Cl2N2O2.C4HClF3IN2.CH4/c1-29-12-8-10(2-3-11(12)18)25-4-6-26(7-5-25)13(28)9-27-16(23)14(19)15(24-27)17(20,21)22;1-19-12-8-10(2-3-11(12)15)16-4-6-17(7-5-16)13(18)9-14;5-1-2(4(6,7)8)10-11-3(1)9;/h2-3,8H,4-7,9H2,1H3;2-3,8H,4-7,9H2,1H3;(H,10,11);1H4
InChIKeyHXEFHDIOEVKOAN-UHFFFAOYSA-N
MW1178.79 g/mol
LogP9.73
Rot. Bonds7

About 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;4-chloro-3-iodo-5-(trifluoromethyl)-1H-pyrazole;2-[4-chloro-5-iodo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane

2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;4-chloro-3-iodo-5-(trifluoromethyl)-1H-pyrazole;2-[4-chloro-5-iodo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane (PubChem CID 158614008) has the molecular formula C35H37Cl5F6I2N8O4 and a molecular weight of 1178.79 g/mol. Its IUPAC name is 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;4-chloro-3-iodo-5-(trifluoromethyl)-1H-pyrazole;2-[4-chloro-5-iodo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane.

Molecular Properties

Compound Name2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;4-chloro-3-iodo-5-(trifluoromethyl)-1H-pyrazole;2-[4-chloro-5-iodo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane
PubChem CID158614008
Molecular FormulaC35H37Cl5F6I2N8O4
Molecular Weight1178.79 g/mol
Exact Mass1175.94
IUPAC Name2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;4-chloro-3-iodo-5-(trifluoromethyl)-1H-pyrazole;2-[4-chloro-5-iodo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane
SMILESC.COc1cc(N2CCN(C(=O)CCl)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3I)CC2)ccc1Cl.FC(F)(F)c1[nH]nc(I)c1Cl
InChIInChI=1S/C17H16Cl2F3IN4O2.C13H16Cl2N2O2.C4HClF3IN2.CH4/c1-29-12-8-10(2-3-11(12)18)25-4-6-26(7-5-25)13(28)9-27-16(23)14(19)15(24-27)17(20,21)22;1-19-12-8-10(2-3-11(12)15)16-4-6-17(7-5-16)13(18)9-14;5-1-2(4(6,7)8)10-11-3(1)9;/h2-3,8H,4-7,9H2,1H3;2-3,8H,4-7,9H2,1H3;(H,10,11);1H4
InChIKeyHXEFHDIOEVKOAN-UHFFFAOYSA-N
XLogP9.73
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001178.79
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;4-chloro-3-iodo-5-(trifluoromethyl)-1H-pyrazole;2-[4-chloro-5-iodo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane?
The IUPAC name of 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;4-chloro-3-iodo-5-(trifluoromethyl)-1H-pyrazole;2-[4-chloro-5-iodo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane (CID 158614008) is 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;4-chloro-3-iodo-5-(trifluoromethyl)-1H-pyrazole;2-[4-chloro-5-iodo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane.
What is the SMILES notation for 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;4-chloro-3-iodo-5-(trifluoromethyl)-1H-pyrazole;2-[4-chloro-5-iodo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane?
The canonical SMILES for 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;4-chloro-3-iodo-5-(trifluoromethyl)-1H-pyrazole;2-[4-chloro-5-iodo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane is C.COc1cc(N2CCN(C(=O)CCl)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3I)CC2)ccc1Cl.FC(F)(F)c1[nH]nc(I)c1Cl.
What is the InChIKey of 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;4-chloro-3-iodo-5-(trifluoromethyl)-1H-pyrazole;2-[4-chloro-5-iodo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane?
The InChIKey is HXEFHDIOEVKOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2F3IN4O2.C13H16Cl2N2O2.C4HClF3IN2.CH4/c1-29-12-8-10(2-3-11(12)18)25-4-6-26(7-5-25)13(28)9-27-16(23)14(19)15(24-27)17(20,21)22;1-19-12-8-10(2-3-11(12)15)16-4-6-17(7-5-16)13(18)9-14;5-1-2(4(6,7)8)10-11-3(1)9;/h2-3,8H,4-7,9H2,1H3;2-3,8H,4-7,9H2,1H3;(H,10,11);1H4.
What are the key properties of 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;4-chloro-3-iodo-5-(trifluoromethyl)-1H-pyrazole;2-[4-chloro-5-iodo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane?
2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;4-chloro-3-iodo-5-(trifluoromethyl)-1H-pyrazole;2-[4-chloro-5-iodo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane has a molecular weight of 1178.79 g/mol, XLogP of 9.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;4-chloro-3-iodo-5-(trifluoromethyl)-1H-pyrazole;2-[4-chloro-5-iodo-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;methane is sourced from PubChem (CID 158614008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).