1-[2-fluoro-4-iodo-5-[4-[[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]methyl]-1-methylpiperidin-3-yl]phenyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine

C36H54FIN6O — CID 174312105

IUPAC1-[2-fluoro-4-iodo-5-[4-[[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]methyl]-1-methylpiperidin-3-yl]phenyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine
SMILESCOc1cc(N2CCN(CC3CCN(C)CC3c3cc(N4CCN(CC5CCN(C)CC5)CC4)c(F)cc3I)CC2)ccc1C
InChIInChI=1S/C36H54FIN6O/c1-27-5-6-30(21-36(27)45-4)43-17-13-42(14-18-43)25-29-9-12-40(3)26-32(29)31-22-35(33(37)23-34(31)38)44-19-15-41(16-20-44)24-28-7-10-39(2)11-8-28/h5-6,21-23,28-29,32H,7-20,24-26H2,1-4H3
InChIKeyBMJLLWFZOBAMPS-UHFFFAOYSA-N
MW732.77 g/mol
LogP5.07
Rot. Bonds8

About 1-[2-fluoro-4-iodo-5-[4-[[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]methyl]-1-methylpiperidin-3-yl]phenyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine

1-[2-fluoro-4-iodo-5-[4-[[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]methyl]-1-methylpiperidin-3-yl]phenyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine (PubChem CID 174312105) has the molecular formula C36H54FIN6O and a molecular weight of 732.77 g/mol. Its IUPAC name is 1-[2-fluoro-4-iodo-5-[4-[[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]methyl]-1-methylpiperidin-3-yl]phenyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[2-fluoro-4-iodo-5-[4-[[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]methyl]-1-methylpiperidin-3-yl]phenyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine
PubChem CID174312105
Molecular FormulaC36H54FIN6O
Molecular Weight732.77 g/mol
Exact Mass732.34
IUPAC Name1-[2-fluoro-4-iodo-5-[4-[[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]methyl]-1-methylpiperidin-3-yl]phenyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine
SMILESCOc1cc(N2CCN(CC3CCN(C)CC3c3cc(N4CCN(CC5CCN(C)CC5)CC4)c(F)cc3I)CC2)ccc1C
InChIInChI=1S/C36H54FIN6O/c1-27-5-6-30(21-36(27)45-4)43-17-13-42(14-18-43)25-29-9-12-40(3)26-32(29)31-22-35(33(37)23-34(31)38)44-19-15-41(16-20-44)24-28-7-10-39(2)11-8-28/h5-6,21-23,28-29,32H,7-20,24-26H2,1-4H3
InChIKeyBMJLLWFZOBAMPS-UHFFFAOYSA-N
XLogP5.07
TPSA28.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.77
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-iodo-5-[4-[[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]methyl]-1-methylpiperidin-3-yl]phenyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine?
The IUPAC name of 1-[2-fluoro-4-iodo-5-[4-[[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]methyl]-1-methylpiperidin-3-yl]phenyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine (CID 174312105) is 1-[2-fluoro-4-iodo-5-[4-[[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]methyl]-1-methylpiperidin-3-yl]phenyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine.
What is the SMILES notation for 1-[2-fluoro-4-iodo-5-[4-[[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]methyl]-1-methylpiperidin-3-yl]phenyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine?
The canonical SMILES for 1-[2-fluoro-4-iodo-5-[4-[[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]methyl]-1-methylpiperidin-3-yl]phenyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine is COc1cc(N2CCN(CC3CCN(C)CC3c3cc(N4CCN(CC5CCN(C)CC5)CC4)c(F)cc3I)CC2)ccc1C.
What is the InChIKey of 1-[2-fluoro-4-iodo-5-[4-[[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]methyl]-1-methylpiperidin-3-yl]phenyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine?
The InChIKey is BMJLLWFZOBAMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54FIN6O/c1-27-5-6-30(21-36(27)45-4)43-17-13-42(14-18-43)25-29-9-12-40(3)26-32(29)31-22-35(33(37)23-34(31)38)44-19-15-41(16-20-44)24-28-7-10-39(2)11-8-28/h5-6,21-23,28-29,32H,7-20,24-26H2,1-4H3.
What are the key properties of 1-[2-fluoro-4-iodo-5-[4-[[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]methyl]-1-methylpiperidin-3-yl]phenyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine?
1-[2-fluoro-4-iodo-5-[4-[[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]methyl]-1-methylpiperidin-3-yl]phenyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine has a molecular weight of 732.77 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-iodo-5-[4-[[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]methyl]-1-methylpiperidin-3-yl]phenyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine is sourced from PubChem (CID 174312105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).