[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-[2-(3-hydroxyprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone;[4-(2-fluorophenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone

C102H119ClF2N12O9S — CID 160599228

IUPAC[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-[2-(3-hydroxyprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone;[4-(2-fluorophenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2C[C@@H]2c2ccccc2)CC1.Cc1ccccc1N1CCN(C(=O)CCc2c(C)noc2C)CC1.Cc1noc(C)c1CCC(=O)N1CCN(c2ccccc2F)CC1.Cc1noc(C)c1CSCC(=O)N1C2CCC1CC(c1ccccc1C#CCO)C2.O=C([C@@H]1C[C@@H]1c1ccccc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H28N2O3S.C21H23ClN2O.C20H21FN2O.C19H25N3O2.C18H22FN3O2/c1-16-23(17(2)29-25-16)14-30-15-24(28)26-20-9-10-21(26)13-19(12-20)22-8-4-3-6-18(22)7-5-11-27;1-15-7-8-17(22)13-20(15)23-9-11-24(12-10-23)21(25)19-14-18(19)16-5-3-2-4-6-16;21-18-8-4-5-9-19(18)22-10-12-23(13-11-22)20(24)17-14-16(17)15-6-2-1-3-7-15;1-14-6-4-5-7-18(14)21-10-12-22(13-11-21)19(23)9-8-17-15(2)20-24-16(17)3;1-13-15(14(2)24-20-13)7-8-18(23)22-11-9-21(10-12-22)17-6-4-3-5-16(17)19/h3-4,6,8,19-21,27H,9-15H2,1-2H3;2-8,13,18-19H,9-12,14H2,1H3;1-9,16-17H,10-14H2;4-7H,8-13H2,1-3H3;3-6H,7-12H2,1-2H3/t;18-,19-;16-,17-;;/m.11../s1
InChIKeyREAYDPKPLGOHRT-OMZDVVIBSA-N
MW1762.66 g/mol
LogP16.78
Rot. Bonds19

About [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-[2-(3-hydroxyprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone;[4-(2-fluorophenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-[2-(3-hydroxyprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone;[4-(2-fluorophenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone (PubChem CID 160599228) has the molecular formula C102H119ClF2N12O9S and a molecular weight of 1762.66 g/mol. Its IUPAC name is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-[2-(3-hydroxyprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone;[4-(2-fluorophenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-[2-(3-hydroxyprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone;[4-(2-fluorophenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone
PubChem CID160599228
Molecular FormulaC102H119ClF2N12O9S
Molecular Weight1762.66 g/mol
Exact Mass1760.86
IUPAC Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-[2-(3-hydroxyprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone;[4-(2-fluorophenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2C[C@@H]2c2ccccc2)CC1.Cc1ccccc1N1CCN(C(=O)CCc2c(C)noc2C)CC1.Cc1noc(C)c1CCC(=O)N1CCN(c2ccccc2F)CC1.Cc1noc(C)c1CSCC(=O)N1C2CCC1CC(c1ccccc1C#CCO)C2.O=C([C@@H]1C[C@@H]1c1ccccc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H28N2O3S.C21H23ClN2O.C20H21FN2O.C19H25N3O2.C18H22FN3O2/c1-16-23(17(2)29-25-16)14-30-15-24(28)26-20-9-10-21(26)13-19(12-20)22-8-4-3-6-18(22)7-5-11-27;1-15-7-8-17(22)13-20(15)23-9-11-24(12-10-23)21(25)19-14-18(19)16-5-3-2-4-6-16;21-18-8-4-5-9-19(18)22-10-12-23(13-11-22)20(24)17-14-16(17)15-6-2-1-3-7-15;1-14-6-4-5-7-18(14)21-10-12-22(13-11-21)19(23)9-8-17-15(2)20-24-16(17)3;1-13-15(14(2)24-20-13)7-8-18(23)22-11-9-21(10-12-22)17-6-4-3-5-16(17)19/h3-4,6,8,19-21,27H,9-15H2,1-2H3;2-8,13,18-19H,9-12,14H2,1H3;1-9,16-17H,10-14H2;4-7H,8-13H2,1-3H3;3-6H,7-12H2,1-2H3/t;18-,19-;16-,17-;;/m.11../s1
InChIKeyREAYDPKPLGOHRT-OMZDVVIBSA-N
XLogP16.78
TPSA212.83 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001762.66
LogP ≤ 516.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-[2-(3-hydroxyprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone;[4-(2-fluorophenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-[2-(3-hydroxyprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone;[4-(2-fluorophenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone?
The IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-[2-(3-hydroxyprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone;[4-(2-fluorophenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone (CID 160599228) is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-[2-(3-hydroxyprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone;[4-(2-fluorophenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone.
What is the SMILES notation for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-[2-(3-hydroxyprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone;[4-(2-fluorophenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone?
The canonical SMILES for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-[2-(3-hydroxyprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone;[4-(2-fluorophenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone is Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2C[C@@H]2c2ccccc2)CC1.Cc1ccccc1N1CCN(C(=O)CCc2c(C)noc2C)CC1.Cc1noc(C)c1CCC(=O)N1CCN(c2ccccc2F)CC1.Cc1noc(C)c1CSCC(=O)N1C2CCC1CC(c1ccccc1C#CCO)C2.O=C([C@@H]1C[C@@H]1c1ccccc1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-[2-(3-hydroxyprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone;[4-(2-fluorophenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone?
The InChIKey is REAYDPKPLGOHRT-OMZDVVIBSA-N. The full InChI is InChI=1S/C24H28N2O3S.C21H23ClN2O.C20H21FN2O.C19H25N3O2.C18H22FN3O2/c1-16-23(17(2)29-25-16)14-30-15-24(28)26-20-9-10-21(26)13-19(12-20)22-8-4-3-6-18(22)7-5-11-27;1-15-7-8-17(22)13-20(15)23-9-11-24(12-10-23)21(25)19-14-18(19)16-5-3-2-4-6-16;21-18-8-4-5-9-19(18)22-10-12-23(13-11-22)20(24)17-14-16(17)15-6-2-1-3-7-15;1-14-6-4-5-7-18(14)21-10-12-22(13-11-21)19(23)9-8-17-15(2)20-24-16(17)3;1-13-15(14(2)24-20-13)7-8-18(23)22-11-9-21(10-12-22)17-6-4-3-5-16(17)19/h3-4,6,8,19-21,27H,9-15H2,1-2H3;2-8,13,18-19H,9-12,14H2,1H3;1-9,16-17H,10-14H2;4-7H,8-13H2,1-3H3;3-6H,7-12H2,1-2H3/t;18-,19-;16-,17-;;/m.11../s1.
What are the key properties of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-[2-(3-hydroxyprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone;[4-(2-fluorophenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone?
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-[2-(3-hydroxyprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone;[4-(2-fluorophenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone has a molecular weight of 1762.66 g/mol, XLogP of 16.78, 19 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one;3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-[2-(3-hydroxyprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone;[4-(2-fluorophenyl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone is sourced from PubChem (CID 160599228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).