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

C26H33F2N5O — CID 40777171

IUPAC1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1)Nc1cccc(F)c1
InChIInChI=1S/C26H33F2N5O/c27-21-4-6-24(7-5-21)32-12-10-31(11-13-32)17-20-18-33-9-8-19(20)14-25(33)16-29-26(34)30-23-3-1-2-22(28)15-23/h1-7,15,19-20,25H,8-14,16-18H2,(H2,29,30,34)/t19-,20-,25+/m0/s1
InChIKeyUJTSBEISHLWEPV-ZYLNGJIFSA-N
MW469.58 g/mol
LogP3.62
Rot. Bonds6

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

1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 40777171) has the molecular formula C26H33F2N5O and a molecular weight of 469.58 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)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-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID40777171
Molecular FormulaC26H33F2N5O
Molecular Weight469.58 g/mol
Exact Mass469.27
IUPAC Name1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1)Nc1cccc(F)c1
InChIInChI=1S/C26H33F2N5O/c27-21-4-6-24(7-5-21)32-12-10-31(11-13-32)17-20-18-33-9-8-19(20)14-25(33)16-29-26(34)30-23-3-1-2-22(28)15-23/h1-7,15,19-20,25H,8-14,16-18H2,(H2,29,30,34)/t19-,20-,25+/m0/s1
InChIKeyUJTSBEISHLWEPV-ZYLNGJIFSA-N
XLogP3.62
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea
CID 74736003
1-(3-methylsulfanylphenyl)-3-[[(2S,4R,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 163039921
1-(3-fluorophenyl)-3-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 74505705
1-(2,4-difluorophenyl)-3-[[(2S,4R,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 162812528
N-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 40777233
1-(3-cyanophenyl)-3-[[5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 74736340
1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea
CID 40779773
4-chloro-N-[[(2R,4S,5R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 162904705
N-[[(2R,4S,5R)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 162853210
1-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 74736389
1-(3-fluorophenyl)-3-[[(2S,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea
CID 163117897
1-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea
CID 40780172

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)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-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 40777171) is 1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1)Nc1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The InChIKey is UJTSBEISHLWEPV-ZYLNGJIFSA-N. The full InChI is InChI=1S/C26H33F2N5O/c27-21-4-6-24(7-5-21)32-12-10-31(11-13-32)17-20-18-33-9-8-19(20)14-25(33)16-29-26(34)30-23-3-1-2-22(28)15-23/h1-7,15,19-20,25H,8-14,16-18H2,(H2,29,30,34)/t19-,20-,25+/m0/s1.
What are the key properties of 1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 469.58 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 40777171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).