4-fluoro-N-[2-[4-[2-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[4-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]butyl]benzamide;4-fluoro-N-[2-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[2-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[3-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]benzamide;4-fluoro-N-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propyl]benzamide;N-[2-[4-(2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide

C161H202F6N22O27 — CID 158258831

IUPAC4-fluoro-N-[2-[4-[2-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[4-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]butyl]benzamide;4-fluoro-N-[2-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[2-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[3-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]benzamide;4-fluoro-N-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propyl]benzamide;N-[2-[4-(2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide
SMILESCC(C)(CO)COCC1COc2c(cccc2N2CCN(CCNC(=O)c3ccc(F)cc3)CC2)O1.CC1COc2c(cccc2N2CCN(CCNC(=O)C3CCCCC3)CC2)O1.O=C(NCCCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1.O=C(NCCCN1CCN(c2cccc3[nH]c(=O)oc23)CC1)c1ccc(F)cc1.O=C(NCCCN1CCN(c2cccc3c2OCC(CO)O3)CC1)c1ccc(F)cc1.O=C(NCCN1CCN(c2cccc3c2OCC(CO)O3)CC1)c1ccc(F)cc1.O=C(NCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1
InChIInChI=1S/C27H36FN3O5.C24H30FN3O4.C23H28FN3O4.2C22H26FN3O4.C22H33N3O3.C21H23FN4O3/c1-27(2,18-32)19-34-16-22-17-35-25-23(4-3-5-24(25)36-22)31-14-12-30(13-15-31)11-10-29-26(33)20-6-8-21(28)9-7-20;25-19-8-6-18(7-9-19)24(30)26-10-1-2-11-27-12-14-28(15-13-27)21-4-3-5-22-23(21)31-17-20(16-29)32-22;24-18-7-5-17(6-8-18)23(29)25-9-2-10-26-11-13-27(14-12-26)20-3-1-4-21-22(20)30-16-19(15-28)31-21;2*23-17-6-4-16(5-7-17)22(28)24-8-9-25-10-12-26(13-11-25)19-2-1-3-20-21(19)29-15-18(14-27)30-20;1-17-16-27-21-19(8-5-9-20(21)28-17)25-14-12-24(13-15-25)11-10-23-22(26)18-6-3-2-4-7-18;22-16-7-5-15(6-8-16)20(27)23-9-2-10-25-11-13-26(14-12-25)18-4-1-3-17-19(18)29-21(28)24-17/h3-9,22,32H,10-19H2,1-2H3,(H,29,33);3-9,20,29H,1-2,10-17H2,(H,26,30);1,3-8,19,28H,2,9-16H2,(H,25,29);2*1-7,18,27H,8-15H2,(H,24,28);5,8-9,17-18H,2-4,6-7,10-16H2,1H3,(H,23,26);1,3-8H,2,9-14H2,(H,23,27)(H,24,28)/t;20-;;18-;;;/m.0.0.../s1
InChIKeyGHPUTUXIEAMNBG-DVHGWWNOSA-N
MW2991.50 g/mol
LogP14.63
Rot. Bonds48

About 4-fluoro-N-[2-[4-[2-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[4-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]butyl]benzamide;4-fluoro-N-[2-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[2-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[3-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]benzamide;4-fluoro-N-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propyl]benzamide;N-[2-[4-(2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide

4-fluoro-N-[2-[4-[2-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[4-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]butyl]benzamide;4-fluoro-N-[2-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[2-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[3-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]benzamide;4-fluoro-N-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propyl]benzamide;N-[2-[4-(2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide (PubChem CID 158258831) has the molecular formula C161H202F6N22O27 and a molecular weight of 2991.50 g/mol. Its IUPAC name is 4-fluoro-N-[2-[4-[2-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[4-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]butyl]benzamide;4-fluoro-N-[2-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[2-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[3-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]benzamide;4-fluoro-N-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propyl]benzamide;N-[2-[4-(2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[4-[2-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[4-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]butyl]benzamide;4-fluoro-N-[2-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[2-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[3-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]benzamide;4-fluoro-N-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propyl]benzamide;N-[2-[4-(2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide
PubChem CID158258831
Molecular FormulaC161H202F6N22O27
Molecular Weight2991.50 g/mol
Exact Mass2989.50
IUPAC Name4-fluoro-N-[2-[4-[2-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[4-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]butyl]benzamide;4-fluoro-N-[2-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[2-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[3-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]benzamide;4-fluoro-N-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propyl]benzamide;N-[2-[4-(2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide
SMILESCC(C)(CO)COCC1COc2c(cccc2N2CCN(CCNC(=O)c3ccc(F)cc3)CC2)O1.CC1COc2c(cccc2N2CCN(CCNC(=O)C3CCCCC3)CC2)O1.O=C(NCCCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1.O=C(NCCCN1CCN(c2cccc3[nH]c(=O)oc23)CC1)c1ccc(F)cc1.O=C(NCCCN1CCN(c2cccc3c2OCC(CO)O3)CC1)c1ccc(F)cc1.O=C(NCCN1CCN(c2cccc3c2OCC(CO)O3)CC1)c1ccc(F)cc1.O=C(NCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1
InChIInChI=1S/C27H36FN3O5.C24H30FN3O4.C23H28FN3O4.2C22H26FN3O4.C22H33N3O3.C21H23FN4O3/c1-27(2,18-32)19-34-16-22-17-35-25-23(4-3-5-24(25)36-22)31-14-12-30(13-15-31)11-10-29-26(33)20-6-8-21(28)9-7-20;25-19-8-6-18(7-9-19)24(30)26-10-1-2-11-27-12-14-28(15-13-27)21-4-3-5-22-23(21)31-17-20(16-29)32-22;24-18-7-5-17(6-8-18)23(29)25-9-2-10-26-11-13-27(14-12-26)20-3-1-4-21-22(20)30-16-19(15-28)31-21;2*23-17-6-4-16(5-7-17)22(28)24-8-9-25-10-12-26(13-11-25)19-2-1-3-20-21(19)29-15-18(14-27)30-20;1-17-16-27-21-19(8-5-9-20(21)28-17)25-14-12-24(13-15-25)11-10-23-22(26)18-6-3-2-4-7-18;22-16-7-5-15(6-8-16)20(27)23-9-2-10-25-11-13-26(14-12-25)18-4-1-3-17-19(18)29-21(28)24-17/h3-9,22,32H,10-19H2,1-2H3,(H,29,33);3-9,20,29H,1-2,10-17H2,(H,26,30);1,3-8,19,28H,2,9-16H2,(H,25,29);2*1-7,18,27H,8-15H2,(H,24,28);5,8-9,17-18H,2-4,6-7,10-16H2,1H3,(H,23,26);1,3-8H,2,9-14H2,(H,23,27)(H,24,28)/t;20-;;18-;;;/m.0.0.../s1
InChIKeyGHPUTUXIEAMNBG-DVHGWWNOSA-N
XLogP14.63
TPSA516.20 Ų
H-Bond Donors13
H-Bond Acceptors41
Rotatable Bonds48
Heavy Atoms216
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002991.50
LogP ≤ 514.63
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze 4-fluoro-N-[2-[4-[2-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[4-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]butyl]benzamide;4-fluoro-N-[2-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[2-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[3-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]benzamide;4-fluoro-N-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propyl]benzamide;N-[2-[4-(2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-fluoro-N-[2-[4-[(2S)-2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide
CID 68612417
(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;4-fluoro-N-[2-[4-[(2R)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide
CID 24779792
N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 10430183
4-[(2-oxo-3H-1,3-benzoxazol-7-yl)methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 167946092
[5-[4-(3-aminopropyl)piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methanol
CID 18798237
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclopentanecarboxamide
CID 10451105
4-fluoro-N-[4-[4-[3-(hydroxymethyl)-2H-1,4-benzodioxin-3-yl]piperazin-1-yl]butyl]benzamide;dihydrochloride
CID 70392780
N-[2-[4-(cyclohexanecarbonyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 29200105
4-tert-butyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 10971923
6-fluoro-N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
CID 68906098
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 42924071
(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 39724113

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[4-[2-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[4-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]butyl]benzamide;4-fluoro-N-[2-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[2-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[3-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]benzamide;4-fluoro-N-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propyl]benzamide;N-[2-[4-(2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide?
The IUPAC name of 4-fluoro-N-[2-[4-[2-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[4-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]butyl]benzamide;4-fluoro-N-[2-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[2-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[3-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]benzamide;4-fluoro-N-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propyl]benzamide;N-[2-[4-(2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide (CID 158258831) is 4-fluoro-N-[2-[4-[2-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[4-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]butyl]benzamide;4-fluoro-N-[2-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[2-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[3-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]benzamide;4-fluoro-N-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propyl]benzamide;N-[2-[4-(2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for 4-fluoro-N-[2-[4-[2-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[4-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]butyl]benzamide;4-fluoro-N-[2-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[2-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[3-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]benzamide;4-fluoro-N-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propyl]benzamide;N-[2-[4-(2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide?
The canonical SMILES for 4-fluoro-N-[2-[4-[2-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[4-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]butyl]benzamide;4-fluoro-N-[2-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[2-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[3-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]benzamide;4-fluoro-N-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propyl]benzamide;N-[2-[4-(2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide is CC(C)(CO)COCC1COc2c(cccc2N2CCN(CCNC(=O)c3ccc(F)cc3)CC2)O1.CC1COc2c(cccc2N2CCN(CCNC(=O)C3CCCCC3)CC2)O1.O=C(NCCCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1.O=C(NCCCN1CCN(c2cccc3[nH]c(=O)oc23)CC1)c1ccc(F)cc1.O=C(NCCCN1CCN(c2cccc3c2OCC(CO)O3)CC1)c1ccc(F)cc1.O=C(NCCN1CCN(c2cccc3c2OCC(CO)O3)CC1)c1ccc(F)cc1.O=C(NCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[2-[4-[2-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[4-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]butyl]benzamide;4-fluoro-N-[2-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[2-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[3-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]benzamide;4-fluoro-N-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propyl]benzamide;N-[2-[4-(2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide?
The InChIKey is GHPUTUXIEAMNBG-DVHGWWNOSA-N. The full InChI is InChI=1S/C27H36FN3O5.C24H30FN3O4.C23H28FN3O4.2C22H26FN3O4.C22H33N3O3.C21H23FN4O3/c1-27(2,18-32)19-34-16-22-17-35-25-23(4-3-5-24(25)36-22)31-14-12-30(13-15-31)11-10-29-26(33)20-6-8-21(28)9-7-20;25-19-8-6-18(7-9-19)24(30)26-10-1-2-11-27-12-14-28(15-13-27)21-4-3-5-22-23(21)31-17-20(16-29)32-22;24-18-7-5-17(6-8-18)23(29)25-9-2-10-26-11-13-27(14-12-26)20-3-1-4-21-22(20)30-16-19(15-28)31-21;2*23-17-6-4-16(5-7-17)22(28)24-8-9-25-10-12-26(13-11-25)19-2-1-3-20-21(19)29-15-18(14-27)30-20;1-17-16-27-21-19(8-5-9-20(21)28-17)25-14-12-24(13-15-25)11-10-23-22(26)18-6-3-2-4-7-18;22-16-7-5-15(6-8-16)20(27)23-9-2-10-25-11-13-26(14-12-25)18-4-1-3-17-19(18)29-21(28)24-17/h3-9,22,32H,10-19H2,1-2H3,(H,29,33);3-9,20,29H,1-2,10-17H2,(H,26,30);1,3-8,19,28H,2,9-16H2,(H,25,29);2*1-7,18,27H,8-15H2,(H,24,28);5,8-9,17-18H,2-4,6-7,10-16H2,1H3,(H,23,26);1,3-8H,2,9-14H2,(H,23,27)(H,24,28)/t;20-;;18-;;;/m.0.0.../s1.
What are the key properties of 4-fluoro-N-[2-[4-[2-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[4-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]butyl]benzamide;4-fluoro-N-[2-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[2-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[3-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]benzamide;4-fluoro-N-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propyl]benzamide;N-[2-[4-(2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide?
4-fluoro-N-[2-[4-[2-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[4-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]butyl]benzamide;4-fluoro-N-[2-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[2-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[3-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]benzamide;4-fluoro-N-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propyl]benzamide;N-[2-[4-(2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide has a molecular weight of 2991.50 g/mol, XLogP of 14.63, 48 rotatable bonds, 13 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[4-[2-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[4-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]butyl]benzamide;4-fluoro-N-[2-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[2-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide;4-fluoro-N-[3-[4-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]propyl]benzamide;4-fluoro-N-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propyl]benzamide;N-[2-[4-(2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 158258831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).