azetidin-3-ol;benzyl piperazine-1-carboxylate;5-bromo-1H-pyrazin-2-one;2-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine;3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine;bis(2-piperidin-1-yl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine);hydrochloride

C86H100Br2ClF12N17O7 — CID 159551699

IUPACazetidin-3-ol;benzyl piperazine-1-carboxylate;5-bromo-1H-pyrazin-2-one;2-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine;3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine;bis(2-piperidin-1-yl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine);hydrochloride
SMILESCC1CN(Cc2ccc(C(F)(F)F)cc2)C1.Cl.FC(F)(F)c1ccc(CN2CC(Oc3cnc(Br)cn3)C2)cc1.FC(F)(F)c1ccc(CN2CC(Oc3cnc(N4CCCCC4)cn3)C2)cc1.FC(F)(F)c1ccc(CN2CC(Oc3cnc(N4CCCCC4)cn3)C2)cc1.O=C(OCc1ccccc1)N1CCNCC1.O=c1cnc(Br)c[nH]1.OC1CNC1
InChIInChI=1S/2C20H23F3N4O.C15H13BrF3N3O.C12H14F3N.C12H16N2O2.C4H3BrN2O.C3H7NO.ClH/c2*21-20(22,23)16-6-4-15(5-7-16)12-26-13-17(14-26)28-19-11-24-18(10-25-19)27-8-2-1-3-9-27;16-13-5-21-14(6-20-13)23-12-8-22(9-12)7-10-1-3-11(4-2-10)15(17,18)19;1-9-6-16(7-9)8-10-2-4-11(5-3-10)12(13,14)15;15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11;5-3-1-7-4(8)2-6-3;5-3-1-4-2-3;/h2*4-7,10-11,17H,1-3,8-9,12-14H2;1-6,12H,7-9H2;2-5,9H,6-8H2,1H3;1-5,13H,6-10H2;1-2H,(H,7,8);3-5H,1-2H2;1H
InChIKeyWEESTNJELMUTAT-UHFFFAOYSA-N
MW1907.09 g/mol
LogP15.31
Rot. Bonds18

About azetidin-3-ol;benzyl piperazine-1-carboxylate;5-bromo-1H-pyrazin-2-one;2-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine;3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine;bis(2-piperidin-1-yl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine);hydrochloride

azetidin-3-ol;benzyl piperazine-1-carboxylate;5-bromo-1H-pyrazin-2-one;2-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine;3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine;bis(2-piperidin-1-yl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine);hydrochloride (PubChem CID 159551699) has the molecular formula C86H100Br2ClF12N17O7 and a molecular weight of 1907.09 g/mol. Its IUPAC name is azetidin-3-ol;benzyl piperazine-1-carboxylate;5-bromo-1H-pyrazin-2-one;2-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine;3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine;bis(2-piperidin-1-yl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine);hydrochloride.

Molecular Properties

Compound Nameazetidin-3-ol;benzyl piperazine-1-carboxylate;5-bromo-1H-pyrazin-2-one;2-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine;3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine;bis(2-piperidin-1-yl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine);hydrochloride
PubChem CID159551699
Molecular FormulaC86H100Br2ClF12N17O7
Molecular Weight1907.09 g/mol
Exact Mass1903.59
IUPAC Nameazetidin-3-ol;benzyl piperazine-1-carboxylate;5-bromo-1H-pyrazin-2-one;2-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine;3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine;bis(2-piperidin-1-yl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine);hydrochloride
SMILESCC1CN(Cc2ccc(C(F)(F)F)cc2)C1.Cl.FC(F)(F)c1ccc(CN2CC(Oc3cnc(Br)cn3)C2)cc1.FC(F)(F)c1ccc(CN2CC(Oc3cnc(N4CCCCC4)cn3)C2)cc1.FC(F)(F)c1ccc(CN2CC(Oc3cnc(N4CCCCC4)cn3)C2)cc1.O=C(OCc1ccccc1)N1CCNCC1.O=c1cnc(Br)c[nH]1.OC1CNC1
InChIInChI=1S/2C20H23F3N4O.C15H13BrF3N3O.C12H14F3N.C12H16N2O2.C4H3BrN2O.C3H7NO.ClH/c2*21-20(22,23)16-6-4-15(5-7-16)12-26-13-17(14-26)28-19-11-24-18(10-25-19)27-8-2-1-3-9-27;16-13-5-21-14(6-20-13)23-12-8-22(9-12)7-10-1-3-11(4-2-10)15(17,18)19;1-9-6-16(7-9)8-10-2-4-11(5-3-10)12(13,14)15;15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11;5-3-1-7-4(8)2-6-3;5-3-1-4-2-3;/h2*4-7,10-11,17H,1-3,8-9,12-14H2;1-6,12H,7-9H2;2-5,9H,6-8H2,1H3;1-5,13H,6-10H2;1-2H,(H,7,8);3-5H,1-2H2;1H
InChIKeyWEESTNJELMUTAT-UHFFFAOYSA-N
XLogP15.31
TPSA244.05 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001907.09
LogP ≤ 515.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze azetidin-3-ol;benzyl piperazine-1-carboxylate;5-bromo-1H-pyrazin-2-one;2-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine;3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine;bis(2-piperidin-1-yl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine);hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of azetidin-3-ol;benzyl piperazine-1-carboxylate;5-bromo-1H-pyrazin-2-one;2-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine;3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine;bis(2-piperidin-1-yl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine);hydrochloride?
The IUPAC name of azetidin-3-ol;benzyl piperazine-1-carboxylate;5-bromo-1H-pyrazin-2-one;2-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine;3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine;bis(2-piperidin-1-yl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine);hydrochloride (CID 159551699) is azetidin-3-ol;benzyl piperazine-1-carboxylate;5-bromo-1H-pyrazin-2-one;2-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine;3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine;bis(2-piperidin-1-yl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine);hydrochloride.
What is the SMILES notation for azetidin-3-ol;benzyl piperazine-1-carboxylate;5-bromo-1H-pyrazin-2-one;2-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine;3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine;bis(2-piperidin-1-yl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine);hydrochloride?
The canonical SMILES for azetidin-3-ol;benzyl piperazine-1-carboxylate;5-bromo-1H-pyrazin-2-one;2-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine;3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine;bis(2-piperidin-1-yl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine);hydrochloride is CC1CN(Cc2ccc(C(F)(F)F)cc2)C1.Cl.FC(F)(F)c1ccc(CN2CC(Oc3cnc(Br)cn3)C2)cc1.FC(F)(F)c1ccc(CN2CC(Oc3cnc(N4CCCCC4)cn3)C2)cc1.FC(F)(F)c1ccc(CN2CC(Oc3cnc(N4CCCCC4)cn3)C2)cc1.O=C(OCc1ccccc1)N1CCNCC1.O=c1cnc(Br)c[nH]1.OC1CNC1.
What is the InChIKey of azetidin-3-ol;benzyl piperazine-1-carboxylate;5-bromo-1H-pyrazin-2-one;2-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine;3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine;bis(2-piperidin-1-yl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine);hydrochloride?
The InChIKey is WEESTNJELMUTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H23F3N4O.C15H13BrF3N3O.C12H14F3N.C12H16N2O2.C4H3BrN2O.C3H7NO.ClH/c2*21-20(22,23)16-6-4-15(5-7-16)12-26-13-17(14-26)28-19-11-24-18(10-25-19)27-8-2-1-3-9-27;16-13-5-21-14(6-20-13)23-12-8-22(9-12)7-10-1-3-11(4-2-10)15(17,18)19;1-9-6-16(7-9)8-10-2-4-11(5-3-10)12(13,14)15;15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11;5-3-1-7-4(8)2-6-3;5-3-1-4-2-3;/h2*4-7,10-11,17H,1-3,8-9,12-14H2;1-6,12H,7-9H2;2-5,9H,6-8H2,1H3;1-5,13H,6-10H2;1-2H,(H,7,8);3-5H,1-2H2;1H.
What are the key properties of azetidin-3-ol;benzyl piperazine-1-carboxylate;5-bromo-1H-pyrazin-2-one;2-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine;3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine;bis(2-piperidin-1-yl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine);hydrochloride?
azetidin-3-ol;benzyl piperazine-1-carboxylate;5-bromo-1H-pyrazin-2-one;2-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine;3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine;bis(2-piperidin-1-yl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine);hydrochloride has a molecular weight of 1907.09 g/mol, XLogP of 15.31, 18 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-ol;benzyl piperazine-1-carboxylate;5-bromo-1H-pyrazin-2-one;2-bromo-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine;3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine;bis(2-piperidin-1-yl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazine);hydrochloride is sourced from PubChem (CID 159551699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).