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

C27H33FN4O3 — CID 40777233

IUPACN-[[(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
SMILESO=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H33FN4O3/c28-22-2-4-23(5-3-22)31-11-9-30(10-12-31)16-21-17-32-8-7-19(21)13-24(32)15-29-27(33)20-1-6-25-26(14-20)35-18-34-25/h1-6,14,19,21,24H,7-13,15-18H2,(H,29,33)/t19-,21-,24+/m0/s1
InChIKeyKPILHRJHQOBHCS-ZCVJKFOLSA-N
MW480.58 g/mol
LogP2.82
Rot. Bonds6

About 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

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 (PubChem CID 40777233) has the molecular formula C27H33FN4O3 and a molecular weight of 480.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID40777233
Molecular FormulaC27H33FN4O3
Molecular Weight480.58 g/mol
Exact Mass480.25
IUPAC NameN-[[(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
SMILESO=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H33FN4O3/c28-22-2-4-23(5-3-22)31-11-9-30(10-12-31)16-21-17-32-8-7-19(21)13-24(32)15-29-27(33)20-1-6-25-26(14-20)35-18-34-25/h1-6,14,19,21,24H,7-13,15-18H2,(H,29,33)/t19-,21-,24+/m0/s1
InChIKeyKPILHRJHQOBHCS-ZCVJKFOLSA-N
XLogP2.82
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 40779692
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
N-[[(2R,4S,5R)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 162853210
N-[[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 163157283
N-[[(2R,4S,5R)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 163143904
1-[[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea
CID 74736003
N-[[5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 74450905
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-(dimethylamino)-N-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 28991031
N-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 40779644
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
4-(dimethylamino)-N-[[5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 74736674

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 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?
The InChIKey is KPILHRJHQOBHCS-ZCVJKFOLSA-N. The full InChI is InChI=1S/C27H33FN4O3/c28-22-2-4-23(5-3-22)31-11-9-30(10-12-31)16-21-17-32-8-7-19(21)13-24(32)15-29-27(33)20-1-6-25-26(14-20)35-18-34-25/h1-6,14,19,21,24H,7-13,15-18H2,(H,29,33)/t19-,21-,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 480.58 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 40777233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).