2-(4,4-difluoropiperidin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;2-(2-methylbenzimidazol-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone

C100H131F4N11O9 — CID 162209022

IUPAC2-(4,4-difluoropiperidin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;2-(2-methylbenzimidazol-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone
SMILESC[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCC(F)(F)CC2)cc1F.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(c3ccccc3)CC2)cc1F.Cc1cc(C)cc(C(=O)N2CCN(CC(=O)c3ccc(OCCCN4CCC[C@H]4C)cc3)CC2)c1.Cc1nc2ccccc2n1CC(=O)c1ccc(OCCCN2CCC[C@H]2C)cc1
InChIInChI=1S/C29H39N3O3.C26H34FN3O2.C24H29N3O2.C21H29F3N2O2/c1-22-18-23(2)20-26(19-22)29(34)32-15-13-30(14-16-32)21-28(33)25-7-9-27(10-8-25)35-17-5-12-31-11-4-6-24(31)3;1-21-7-5-12-29(21)13-6-18-32-26-11-10-22(19-24(26)27)25(31)20-28-14-16-30(17-15-28)23-8-3-2-4-9-23;1-18-7-5-14-26(18)15-6-16-29-21-12-10-20(11-13-21)24(28)17-27-19(2)25-22-8-3-4-9-23(22)27;1-16-4-2-9-26(16)10-3-13-28-20-6-5-17(14-18(20)22)19(27)15-25-11-7-21(23,24)8-12-25/h7-10,18-20,24H,4-6,11-17,21H2,1-3H3;2-4,8-11,19,21H,5-7,12-18,20H2,1H3;3-4,8-13,18H,5-7,14-17H2,1-2H3;5-6,14,16H,2-4,7-13,15H2,1H3/t24-;21-;18-;16-/m1111/s1
InChIKeyZSOYOHBSCCKUGY-QWYPSFFJSA-N
MW1707.21 g/mol
LogP16.75
Rot. Bonds34

About 2-(4,4-difluoropiperidin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;2-(2-methylbenzimidazol-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone

2-(4,4-difluoropiperidin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;2-(2-methylbenzimidazol-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone (PubChem CID 162209022) has the molecular formula C100H131F4N11O9 and a molecular weight of 1707.21 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;2-(2-methylbenzimidazol-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;2-(2-methylbenzimidazol-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone
PubChem CID162209022
Molecular FormulaC100H131F4N11O9
Molecular Weight1707.21 g/mol
Exact Mass1706.01
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;2-(2-methylbenzimidazol-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone
SMILESC[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCC(F)(F)CC2)cc1F.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(c3ccccc3)CC2)cc1F.Cc1cc(C)cc(C(=O)N2CCN(CC(=O)c3ccc(OCCCN4CCC[C@H]4C)cc3)CC2)c1.Cc1nc2ccccc2n1CC(=O)c1ccc(OCCCN2CCC[C@H]2C)cc1
InChIInChI=1S/C29H39N3O3.C26H34FN3O2.C24H29N3O2.C21H29F3N2O2/c1-22-18-23(2)20-26(19-22)29(34)32-15-13-30(14-16-32)21-28(33)25-7-9-27(10-8-25)35-17-5-12-31-11-4-6-24(31)3;1-21-7-5-12-29(21)13-6-18-32-26-11-10-22(19-24(26)27)25(31)20-28-14-16-30(17-15-28)23-8-3-2-4-9-23;1-18-7-5-14-26(18)15-6-16-29-21-12-10-20(11-13-21)24(28)17-27-19(2)25-22-8-3-4-9-23(22)27;1-16-4-2-9-26(16)10-3-13-28-20-6-5-17(14-18(20)22)19(27)15-25-11-7-21(23,24)8-12-25/h7-10,18-20,24H,4-6,11-17,21H2,1-3H3;2-4,8-11,19,21H,5-7,12-18,20H2,1H3;3-4,8-13,18H,5-7,14-17H2,1-2H3;5-6,14,16H,2-4,7-13,15H2,1H3/t24-;21-;18-;16-/m1111/s1
InChIKeyZSOYOHBSCCKUGY-QWYPSFFJSA-N
XLogP16.75
TPSA169.25 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds34
Heavy Atoms124
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001707.21
LogP ≤ 516.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-(4,4-difluoropiperidin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;2-(2-methylbenzimidazol-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;2-(2-methylbenzimidazol-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;2-(2-methylbenzimidazol-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone (CID 162209022) is 2-(4,4-difluoropiperidin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;2-(2-methylbenzimidazol-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;2-(2-methylbenzimidazol-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;2-(2-methylbenzimidazol-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone is C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCC(F)(F)CC2)cc1F.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(c3ccccc3)CC2)cc1F.Cc1cc(C)cc(C(=O)N2CCN(CC(=O)c3ccc(OCCCN4CCC[C@H]4C)cc3)CC2)c1.Cc1nc2ccccc2n1CC(=O)c1ccc(OCCCN2CCC[C@H]2C)cc1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;2-(2-methylbenzimidazol-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone?
The InChIKey is ZSOYOHBSCCKUGY-QWYPSFFJSA-N. The full InChI is InChI=1S/C29H39N3O3.C26H34FN3O2.C24H29N3O2.C21H29F3N2O2/c1-22-18-23(2)20-26(19-22)29(34)32-15-13-30(14-16-32)21-28(33)25-7-9-27(10-8-25)35-17-5-12-31-11-4-6-24(31)3;1-21-7-5-12-29(21)13-6-18-32-26-11-10-22(19-24(26)27)25(31)20-28-14-16-30(17-15-28)23-8-3-2-4-9-23;1-18-7-5-14-26(18)15-6-16-29-21-12-10-20(11-13-21)24(28)17-27-19(2)25-22-8-3-4-9-23(22)27;1-16-4-2-9-26(16)10-3-13-28-20-6-5-17(14-18(20)22)19(27)15-25-11-7-21(23,24)8-12-25/h7-10,18-20,24H,4-6,11-17,21H2,1-3H3;2-4,8-11,19,21H,5-7,12-18,20H2,1H3;3-4,8-13,18H,5-7,14-17H2,1-2H3;5-6,14,16H,2-4,7-13,15H2,1H3/t24-;21-;18-;16-/m1111/s1.
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;2-(2-methylbenzimidazol-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone?
2-(4,4-difluoropiperidin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;2-(2-methylbenzimidazol-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone has a molecular weight of 1707.21 g/mol, XLogP of 16.75, 34 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;2-(2-methylbenzimidazol-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone is sourced from PubChem (CID 162209022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).