2-(4-bromophenyl)ethanol;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;1-(5-chloro-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-4-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]butan-1-one;ethane;isoindole-1,3-dione;2-[2-[4-[4-(4-methylphenyl)piperidin-1-yl]phenyl]ethyl]isoindole-1,3-dione;2-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]ethanamine

C113H114Br2ClF6N9O10 — CID 161006804

IUPAC2-(4-bromophenyl)ethanol;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;1-(5-chloro-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-4-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]butan-1-one;ethane;isoindole-1,3-dione;2-[2-[4-[4-(4-methylphenyl)piperidin-1-yl]phenyl]ethyl]isoindole-1,3-dione;2-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]ethanamine
SMILESCC.CCc1nn2ccc(Cl)cc2c1C(=O)CCCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1.Cc1ccc(C2CCN(c3ccc(CCN4C(=O)c5ccccc5C4=O)cc3)CC2)cc1.NCCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1.O=C1NC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1CCc1ccc(Br)cc1.OCCc1ccc(Br)cc1
InChIInChI=1S/C31H31ClF3N3O2.C28H28N2O2.C20H23F3N2O.C16H12BrNO2.C8H9BrO.C8H5NO2.C2H6/c1-2-27-30(28-20-24(32)16-19-38(28)36-27)29(39)5-3-4-21-6-10-25(11-7-21)37-17-14-23(15-18-37)22-8-12-26(13-9-22)40-31(33,34)35;1-20-6-10-22(11-7-20)23-15-17-29(18-16-23)24-12-8-21(9-13-24)14-19-30-27(31)25-4-2-3-5-26(25)28(30)32;21-20(22,23)26-19-7-3-16(4-8-19)17-10-13-25(14-11-17)18-5-1-15(2-6-18)9-12-24;17-12-7-5-11(6-8-12)9-10-18-15(19)13-3-1-2-4-14(13)16(18)20;9-8-3-1-7(2-4-8)5-6-10;10-7-5-3-1-2-4-6(5)8(11)9-7;1-2/h6-13,16,19-20,23H,2-5,14-15,17-18H2,1H3;2-13,23H,14-19H2,1H3;1-8,17H,9-14,24H2;1-8H,9-10H2;1-4,10H,5-6H2;1-4H,(H,9,10,11);1-2H3
InChIKeyTWPLLRYOXJXETI-UHFFFAOYSA-N
MW2067.46 g/mol
LogP24.59
Rot. Bonds24

About 2-(4-bromophenyl)ethanol;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;1-(5-chloro-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-4-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]butan-1-one;ethane;isoindole-1,3-dione;2-[2-[4-[4-(4-methylphenyl)piperidin-1-yl]phenyl]ethyl]isoindole-1,3-dione;2-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]ethanamine

2-(4-bromophenyl)ethanol;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;1-(5-chloro-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-4-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]butan-1-one;ethane;isoindole-1,3-dione;2-[2-[4-[4-(4-methylphenyl)piperidin-1-yl]phenyl]ethyl]isoindole-1,3-dione;2-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]ethanamine (PubChem CID 161006804) has the molecular formula C113H114Br2ClF6N9O10 and a molecular weight of 2067.46 g/mol. Its IUPAC name is 2-(4-bromophenyl)ethanol;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;1-(5-chloro-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-4-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]butan-1-one;ethane;isoindole-1,3-dione;2-[2-[4-[4-(4-methylphenyl)piperidin-1-yl]phenyl]ethyl]isoindole-1,3-dione;2-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]ethanamine.

Molecular Properties

Compound Name2-(4-bromophenyl)ethanol;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;1-(5-chloro-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-4-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]butan-1-one;ethane;isoindole-1,3-dione;2-[2-[4-[4-(4-methylphenyl)piperidin-1-yl]phenyl]ethyl]isoindole-1,3-dione;2-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]ethanamine
PubChem CID161006804
Molecular FormulaC113H114Br2ClF6N9O10
Molecular Weight2067.46 g/mol
Exact Mass2063.66
IUPAC Name2-(4-bromophenyl)ethanol;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;1-(5-chloro-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-4-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]butan-1-one;ethane;isoindole-1,3-dione;2-[2-[4-[4-(4-methylphenyl)piperidin-1-yl]phenyl]ethyl]isoindole-1,3-dione;2-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]ethanamine
SMILESCC.CCc1nn2ccc(Cl)cc2c1C(=O)CCCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1.Cc1ccc(C2CCN(c3ccc(CCN4C(=O)c5ccccc5C4=O)cc3)CC2)cc1.NCCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1.O=C1NC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1CCc1ccc(Br)cc1.OCCc1ccc(Br)cc1
InChIInChI=1S/C31H31ClF3N3O2.C28H28N2O2.C20H23F3N2O.C16H12BrNO2.C8H9BrO.C8H5NO2.C2H6/c1-2-27-30(28-20-24(32)16-19-38(28)36-27)29(39)5-3-4-21-6-10-25(11-7-21)37-17-14-23(15-18-37)22-8-12-26(13-9-22)40-31(33,34)35;1-20-6-10-22(11-7-20)23-15-17-29(18-16-23)24-12-8-21(9-13-24)14-19-30-27(31)25-4-2-3-5-26(25)28(30)32;21-20(22,23)26-19-7-3-16(4-8-19)17-10-13-25(14-11-17)18-5-1-15(2-6-18)9-12-24;17-12-7-5-11(6-8-12)9-10-18-15(19)13-3-1-2-4-14(13)16(18)20;9-8-3-1-7(2-4-8)5-6-10;10-7-5-3-1-2-4-6(5)8(11)9-7;1-2/h6-13,16,19-20,23H,2-5,14-15,17-18H2,1H3;2-13,23H,14-19H2,1H3;1-8,17H,9-14,24H2;1-8H,9-10H2;1-4,10H,5-6H2;1-4H,(H,9,10,11);1-2H3
InChIKeyTWPLLRYOXJXETI-UHFFFAOYSA-N
XLogP24.59
TPSA229.73 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002067.46
LogP ≤ 524.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(4-bromophenyl)ethanol;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;1-(5-chloro-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-4-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]butan-1-one;ethane;isoindole-1,3-dione;2-[2-[4-[4-(4-methylphenyl)piperidin-1-yl]phenyl]ethyl]isoindole-1,3-dione;2-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)ethanol;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;1-(5-chloro-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-4-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]butan-1-one;ethane;isoindole-1,3-dione;2-[2-[4-[4-(4-methylphenyl)piperidin-1-yl]phenyl]ethyl]isoindole-1,3-dione;2-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]ethanamine?
The IUPAC name of 2-(4-bromophenyl)ethanol;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;1-(5-chloro-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-4-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]butan-1-one;ethane;isoindole-1,3-dione;2-[2-[4-[4-(4-methylphenyl)piperidin-1-yl]phenyl]ethyl]isoindole-1,3-dione;2-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]ethanamine (CID 161006804) is 2-(4-bromophenyl)ethanol;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;1-(5-chloro-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-4-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]butan-1-one;ethane;isoindole-1,3-dione;2-[2-[4-[4-(4-methylphenyl)piperidin-1-yl]phenyl]ethyl]isoindole-1,3-dione;2-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]ethanamine.
What is the SMILES notation for 2-(4-bromophenyl)ethanol;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;1-(5-chloro-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-4-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]butan-1-one;ethane;isoindole-1,3-dione;2-[2-[4-[4-(4-methylphenyl)piperidin-1-yl]phenyl]ethyl]isoindole-1,3-dione;2-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]ethanamine?
The canonical SMILES for 2-(4-bromophenyl)ethanol;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;1-(5-chloro-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-4-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]butan-1-one;ethane;isoindole-1,3-dione;2-[2-[4-[4-(4-methylphenyl)piperidin-1-yl]phenyl]ethyl]isoindole-1,3-dione;2-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]ethanamine is CC.CCc1nn2ccc(Cl)cc2c1C(=O)CCCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1.Cc1ccc(C2CCN(c3ccc(CCN4C(=O)c5ccccc5C4=O)cc3)CC2)cc1.NCCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1.O=C1NC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1CCc1ccc(Br)cc1.OCCc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)ethanol;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;1-(5-chloro-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-4-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]butan-1-one;ethane;isoindole-1,3-dione;2-[2-[4-[4-(4-methylphenyl)piperidin-1-yl]phenyl]ethyl]isoindole-1,3-dione;2-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]ethanamine?
The InChIKey is TWPLLRYOXJXETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF3N3O2.C28H28N2O2.C20H23F3N2O.C16H12BrNO2.C8H9BrO.C8H5NO2.C2H6/c1-2-27-30(28-20-24(32)16-19-38(28)36-27)29(39)5-3-4-21-6-10-25(11-7-21)37-17-14-23(15-18-37)22-8-12-26(13-9-22)40-31(33,34)35;1-20-6-10-22(11-7-20)23-15-17-29(18-16-23)24-12-8-21(9-13-24)14-19-30-27(31)25-4-2-3-5-26(25)28(30)32;21-20(22,23)26-19-7-3-16(4-8-19)17-10-13-25(14-11-17)18-5-1-15(2-6-18)9-12-24;17-12-7-5-11(6-8-12)9-10-18-15(19)13-3-1-2-4-14(13)16(18)20;9-8-3-1-7(2-4-8)5-6-10;10-7-5-3-1-2-4-6(5)8(11)9-7;1-2/h6-13,16,19-20,23H,2-5,14-15,17-18H2,1H3;2-13,23H,14-19H2,1H3;1-8,17H,9-14,24H2;1-8H,9-10H2;1-4,10H,5-6H2;1-4H,(H,9,10,11);1-2H3.
What are the key properties of 2-(4-bromophenyl)ethanol;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;1-(5-chloro-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-4-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]butan-1-one;ethane;isoindole-1,3-dione;2-[2-[4-[4-(4-methylphenyl)piperidin-1-yl]phenyl]ethyl]isoindole-1,3-dione;2-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]ethanamine?
2-(4-bromophenyl)ethanol;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;1-(5-chloro-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-4-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]butan-1-one;ethane;isoindole-1,3-dione;2-[2-[4-[4-(4-methylphenyl)piperidin-1-yl]phenyl]ethyl]isoindole-1,3-dione;2-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]ethanamine has a molecular weight of 2067.46 g/mol, XLogP of 24.59, 24 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)ethanol;2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione;1-(5-chloro-2-ethylpyrazolo[1,5-a]pyridin-3-yl)-4-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]butan-1-one;ethane;isoindole-1,3-dione;2-[2-[4-[4-(4-methylphenyl)piperidin-1-yl]phenyl]ethyl]isoindole-1,3-dione;2-[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]ethanamine is sourced from PubChem (CID 161006804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).