acetic acid;3-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2S,5S)-5-[(4-bromophenyl)methyl]-2-methyl-4-piperidin-4-ylmorpholine;hydrochloride

C38H57Br2ClN8O4 — CID 158862317

IUPACacetic acid;3-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2S,5S)-5-[(4-bromophenyl)methyl]-2-methyl-4-piperidin-4-ylmorpholine;hydrochloride
SMILESCC(=O)O.C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Br)cc2)CO1.C[C@H]1CN(C2CCNCC2)[C@@H](Cc2ccc(Br)cc2)CO1.Cl
InChIInChI=1S/C19H27BrN6O.C17H25BrN2O.C2H4O2.ClH/c1-13-11-26(17(12-27-13)10-14-2-4-15(20)5-3-14)16-6-8-25(9-7-16)19-22-18(21)23-24-19;1-13-11-20(16-6-8-19-9-7-16)17(12-21-13)10-14-2-4-15(18)5-3-14;1-2(3)4;/h2-5,13,16-17H,6-12H2,1H3,(H3,21,22,23,24);2-5,13,16-17,19H,6-12H2,1H3;1H3,(H,3,4);1H/t2*13-,17-;;/m00../s1
InChIKeyMBBIOGVYBVPTIJ-HEDDFDACSA-N
MW885.19 g/mol
LogP5.80
Rot. Bonds7

About acetic acid;3-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2S,5S)-5-[(4-bromophenyl)methyl]-2-methyl-4-piperidin-4-ylmorpholine;hydrochloride

acetic acid;3-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2S,5S)-5-[(4-bromophenyl)methyl]-2-methyl-4-piperidin-4-ylmorpholine;hydrochloride (PubChem CID 158862317) has the molecular formula C38H57Br2ClN8O4 and a molecular weight of 885.19 g/mol. Its IUPAC name is acetic acid;3-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2S,5S)-5-[(4-bromophenyl)methyl]-2-methyl-4-piperidin-4-ylmorpholine;hydrochloride.

Molecular Properties

Compound Nameacetic acid;3-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2S,5S)-5-[(4-bromophenyl)methyl]-2-methyl-4-piperidin-4-ylmorpholine;hydrochloride
PubChem CID158862317
Molecular FormulaC38H57Br2ClN8O4
Molecular Weight885.19 g/mol
Exact Mass882.26
IUPAC Nameacetic acid;3-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2S,5S)-5-[(4-bromophenyl)methyl]-2-methyl-4-piperidin-4-ylmorpholine;hydrochloride
SMILESCC(=O)O.C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Br)cc2)CO1.C[C@H]1CN(C2CCNCC2)[C@@H](Cc2ccc(Br)cc2)CO1.Cl
InChIInChI=1S/C19H27BrN6O.C17H25BrN2O.C2H4O2.ClH/c1-13-11-26(17(12-27-13)10-14-2-4-15(20)5-3-14)16-6-8-25(9-7-16)19-22-18(21)23-24-19;1-13-11-20(16-6-8-19-9-7-16)17(12-21-13)10-14-2-4-15(18)5-3-14;1-2(3)4;/h2-5,13,16-17H,6-12H2,1H3,(H3,21,22,23,24);2-5,13,16-17,19H,6-12H2,1H3;1H3,(H,3,4);1H/t2*13-,17-;;/m00../s1
InChIKeyMBBIOGVYBVPTIJ-HEDDFDACSA-N
XLogP5.80
TPSA145.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.19
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze acetic acid;3-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2S,5S)-5-[(4-bromophenyl)methyl]-2-methyl-4-piperidin-4-ylmorpholine;hydrochloride with MolForge

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Related Compounds

2-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-bromophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate
CID 163211272
(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide
CID 126668008
acetic acid;5-[4-[(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;(2R,5S)-5-[(4-bromophenyl)methyl]-2-(fluoromethyl)-4-piperidin-4-ylmorpholine;dihydrochloride
CID 159586309
3-[4-[5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;1,1,1-trifluoropropan-2-one
CID 155577116
3-[4-[(5S)-5-[(4-chlorophenyl)methyl]-2-propan-2-ylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 126667866
1-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]ethanol;2,2,2-trifluoroacetic acid
CID 159862889
3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1,1-difluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride
CID 155765999
1-[(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 126669903
3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 155765788
[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone
CID 155765901
(6R)-1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 126642089
(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N-tert-butyl-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 159778233

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2S,5S)-5-[(4-bromophenyl)methyl]-2-methyl-4-piperidin-4-ylmorpholine;hydrochloride?
The IUPAC name of acetic acid;3-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2S,5S)-5-[(4-bromophenyl)methyl]-2-methyl-4-piperidin-4-ylmorpholine;hydrochloride (CID 158862317) is acetic acid;3-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2S,5S)-5-[(4-bromophenyl)methyl]-2-methyl-4-piperidin-4-ylmorpholine;hydrochloride.
What is the SMILES notation for acetic acid;3-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2S,5S)-5-[(4-bromophenyl)methyl]-2-methyl-4-piperidin-4-ylmorpholine;hydrochloride?
The canonical SMILES for acetic acid;3-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2S,5S)-5-[(4-bromophenyl)methyl]-2-methyl-4-piperidin-4-ylmorpholine;hydrochloride is CC(=O)O.C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Br)cc2)CO1.C[C@H]1CN(C2CCNCC2)[C@@H](Cc2ccc(Br)cc2)CO1.Cl.
What is the InChIKey of acetic acid;3-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2S,5S)-5-[(4-bromophenyl)methyl]-2-methyl-4-piperidin-4-ylmorpholine;hydrochloride?
The InChIKey is MBBIOGVYBVPTIJ-HEDDFDACSA-N. The full InChI is InChI=1S/C19H27BrN6O.C17H25BrN2O.C2H4O2.ClH/c1-13-11-26(17(12-27-13)10-14-2-4-15(20)5-3-14)16-6-8-25(9-7-16)19-22-18(21)23-24-19;1-13-11-20(16-6-8-19-9-7-16)17(12-21-13)10-14-2-4-15(18)5-3-14;1-2(3)4;/h2-5,13,16-17H,6-12H2,1H3,(H3,21,22,23,24);2-5,13,16-17,19H,6-12H2,1H3;1H3,(H,3,4);1H/t2*13-,17-;;/m00../s1.
What are the key properties of acetic acid;3-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2S,5S)-5-[(4-bromophenyl)methyl]-2-methyl-4-piperidin-4-ylmorpholine;hydrochloride?
acetic acid;3-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2S,5S)-5-[(4-bromophenyl)methyl]-2-methyl-4-piperidin-4-ylmorpholine;hydrochloride has a molecular weight of 885.19 g/mol, XLogP of 5.80, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2S,5S)-5-[(4-bromophenyl)methyl]-2-methyl-4-piperidin-4-ylmorpholine;hydrochloride is sourced from PubChem (CID 158862317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).