1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

C27H36FN5O2 — CID 26742504

IUPAC1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCOc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C27H36FN5O2/c1-35-26-8-3-2-7-25(26)32-13-11-31(12-14-32)18-21-19-33-10-9-20(21)15-24(33)17-29-27(34)30-23-6-4-5-22(28)16-23/h2-8,16,20-21,24H,9-15,17-19H2,1H3,(H2,29,30,34)/t20-,21-,24+/m0/s1
InChIKeyHTOXGMVJVDWWDR-AWRGLXIESA-N
MW481.62 g/mol
LogP3.49
Rot. Bonds7

About 1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 26742504) has the molecular formula C27H36FN5O2 and a molecular weight of 481.62 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID26742504
Molecular FormulaC27H36FN5O2
Molecular Weight481.62 g/mol
Exact Mass481.29
IUPAC Name1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCOc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C27H36FN5O2/c1-35-26-8-3-2-7-25(26)32-13-11-31(12-14-32)18-21-19-33-10-9-20(21)15-24(33)17-29-27(34)30-23-6-4-5-22(28)16-23/h2-8,16,20-21,24H,9-15,17-19H2,1H3,(H2,29,30,34)/t20-,21-,24+/m0/s1
InChIKeyHTOXGMVJVDWWDR-AWRGLXIESA-N
XLogP3.49
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea with MolForge

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Related Compounds

1-(2,4-Difluorophenyl)-3-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)urea
CID 16041628
1-(2,5-Difluorophenyl)-3-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)urea
CID 16041629
1-(1-Adamantyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea;dihydrochloride
CID 45265241
1-(3,4-Difluorophenyl)imino-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]urea
CID 122181327
1-[[1-(Dimethylamino)cyclohexyl]methyl]-3-(2-methoxyphenyl)urea
CID 2079298
6-fluoro-N-(2-methoxyphenyl)-2-methyl-3,4-dihydroquinoline-1(2H)-carboxamide
CID 2897839
4-(2-Methoxy-phenyl)-piperazine-1-carboxylic acid [4-methoxy-3-(4-methyl-piperazin-1-yl)-phenyl]-amide
CID 10478367
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(2-methoxy-phenyl)-urea
CID 11363005
1-(4-(4-(2-Isopropoxyphenyl)piperazin-1-yl)cyclohexyl)-3-(2-methoxyphenyl)urea
CID 16040907
1-(3-Fluorobenzyl)-3-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)urea
CID 16041091
1-(3,4-Difluorophenyl)-3-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)urea
CID 16041092
1-(2,6-Difluorophenyl)-3-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)urea
CID 16041630

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 26742504) is 1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is COc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The InChIKey is HTOXGMVJVDWWDR-AWRGLXIESA-N. The full InChI is InChI=1S/C27H36FN5O2/c1-35-26-8-3-2-7-25(26)32-13-11-31(12-14-32)18-21-19-33-10-9-20(21)15-24(33)17-29-27(34)30-23-6-4-5-22(28)16-23/h2-8,16,20-21,24H,9-15,17-19H2,1H3,(H2,29,30,34)/t20-,21-,24+/m0/s1.
What are the key properties of 1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 481.62 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 26742504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).