3-amino-N-[[4-(3-fluorophenyl)piperidin-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-cyano-4-(3-fluorophenyl)piperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;2-(3-fluorophenyl)acetonitrile;molecular hydrogen;tritium monohydride;hydrofluoride

C99H136Cl4F6N20O12 — CID 158143168

IUPAC3-amino-N-[[4-(3-fluorophenyl)piperidin-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-cyano-4-(3-fluorophenyl)piperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;2-(3-fluorophenyl)acetonitrile;molecular hydrogen;tritium monohydride;hydrofluoride
SMILESCC(C)(C)OC(=O)N(CCCl)CCCl.CC(C)(C)OC(=O)N1CCC(C#N)(c2cccc(F)c2)CC1.CC(C)(C)OC(=O)N1CCC(CN)(c2cccc(F)c2)CC1.CC(C)(C)OC(=O)N1CCC(CNC(=O)c2nccnc2N)(c2cccc(F)c2)CC1.ClCCNCCCl.F.N#CCc1cccc(F)c1.Nc1nccnc1C(=O)NCC1(c2cccc(F)c2)CCNCC1.Nc1nccnc1C(=O)O.[H][3H].[H][H]
InChIInChI=1S/C22H28FN5O3.C17H20FN5O.C17H25FN2O2.C17H21FN2O2.C9H17Cl2NO2.C8H6FN.C5H5N3O2.C4H9Cl2N.FH.2H2/c1-21(2,3)31-20(30)28-11-7-22(8-12-28,15-5-4-6-16(23)13-15)14-27-19(29)17-18(24)26-10-9-25-17;18-13-3-1-2-12(10-13)17(4-6-20-7-5-17)11-23-16(24)14-15(19)22-9-8-21-14;2*1-16(2,3)22-15(21)20-9-7-17(12-19,8-10-20)13-5-4-6-14(18)11-13;1-9(2,3)14-8(13)12(6-4-10)7-5-11;9-8-3-1-2-7(6-8)4-5-10;6-4-3(5(9)10)7-1-2-8-4;5-1-3-7-4-2-6;;;/h4-6,9-10,13H,7-8,11-12,14H2,1-3H3,(H2,24,26)(H,27,29);1-3,8-10,20H,4-7,11H2,(H2,19,22)(H,23,24);4-6,11H,7-10,12,19H2,1-3H3;4-6,11H,7-10H2,1-3H3;4-7H2,1-3H3;1-3,6H,4H2;1-2H,(H2,6,8)(H,9,10);7H,1-4H2;3*1H/i;;;;;;;;;1+2;
InChIKeyFUEQNILFKLALHI-BKYVUCBDSA-N
MW2056.11 g/mol
LogP16.86
Rot. Bonds21

About 3-amino-N-[[4-(3-fluorophenyl)piperidin-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-cyano-4-(3-fluorophenyl)piperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;2-(3-fluorophenyl)acetonitrile;molecular hydrogen;tritium monohydride;hydrofluoride

3-amino-N-[[4-(3-fluorophenyl)piperidin-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-cyano-4-(3-fluorophenyl)piperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;2-(3-fluorophenyl)acetonitrile;molecular hydrogen;tritium monohydride;hydrofluoride (PubChem CID 158143168) has the molecular formula C99H136Cl4F6N20O12 and a molecular weight of 2056.11 g/mol. Its IUPAC name is 3-amino-N-[[4-(3-fluorophenyl)piperidin-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-cyano-4-(3-fluorophenyl)piperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;2-(3-fluorophenyl)acetonitrile;molecular hydrogen;tritium monohydride;hydrofluoride.

Molecular Properties

Compound Name3-amino-N-[[4-(3-fluorophenyl)piperidin-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-cyano-4-(3-fluorophenyl)piperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;2-(3-fluorophenyl)acetonitrile;molecular hydrogen;tritium monohydride;hydrofluoride
PubChem CID158143168
Molecular FormulaC99H136Cl4F6N20O12
Molecular Weight2056.11 g/mol
Exact Mass2052.94
IUPAC Name3-amino-N-[[4-(3-fluorophenyl)piperidin-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-cyano-4-(3-fluorophenyl)piperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;2-(3-fluorophenyl)acetonitrile;molecular hydrogen;tritium monohydride;hydrofluoride
SMILESCC(C)(C)OC(=O)N(CCCl)CCCl.CC(C)(C)OC(=O)N1CCC(C#N)(c2cccc(F)c2)CC1.CC(C)(C)OC(=O)N1CCC(CN)(c2cccc(F)c2)CC1.CC(C)(C)OC(=O)N1CCC(CNC(=O)c2nccnc2N)(c2cccc(F)c2)CC1.ClCCNCCCl.F.N#CCc1cccc(F)c1.Nc1nccnc1C(=O)NCC1(c2cccc(F)c2)CCNCC1.Nc1nccnc1C(=O)O.[H][3H].[H][H]
InChIInChI=1S/C22H28FN5O3.C17H20FN5O.C17H25FN2O2.C17H21FN2O2.C9H17Cl2NO2.C8H6FN.C5H5N3O2.C4H9Cl2N.FH.2H2/c1-21(2,3)31-20(30)28-11-7-22(8-12-28,15-5-4-6-16(23)13-15)14-27-19(29)17-18(24)26-10-9-25-17;18-13-3-1-2-12(10-13)17(4-6-20-7-5-17)11-23-16(24)14-15(19)22-9-8-21-14;2*1-16(2,3)22-15(21)20-9-7-17(12-19,8-10-20)13-5-4-6-14(18)11-13;1-9(2,3)14-8(13)12(6-4-10)7-5-11;9-8-3-1-2-7(6-8)4-5-10;6-4-3(5(9)10)7-1-2-8-4;5-1-3-7-4-2-6;;;/h4-6,9-10,13H,7-8,11-12,14H2,1-3H3,(H2,24,26)(H,27,29);1-3,8-10,20H,4-7,11H2,(H2,19,22)(H,23,24);4-6,11H,7-10,12,19H2,1-3H3;4-6,11H,7-10H2,1-3H3;4-7H2,1-3H3;1-3,6H,4H2;1-2H,(H2,6,8)(H,9,10);7H,1-4H2;3*1H/i;;;;;;;;;1+2;
InChIKeyFUEQNILFKLALHI-BKYVUCBDSA-N
XLogP16.86
TPSA466.72 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002056.11
LogP ≤ 516.86
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-amino-N-[[4-(3-fluorophenyl)piperidin-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-cyano-4-(3-fluorophenyl)piperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;2-(3-fluorophenyl)acetonitrile;molecular hydrogen;tritium monohydride;hydrofluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[4-(3-fluorophenyl)piperidin-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-cyano-4-(3-fluorophenyl)piperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;2-(3-fluorophenyl)acetonitrile;molecular hydrogen;tritium monohydride;hydrofluoride?
The IUPAC name of 3-amino-N-[[4-(3-fluorophenyl)piperidin-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-cyano-4-(3-fluorophenyl)piperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;2-(3-fluorophenyl)acetonitrile;molecular hydrogen;tritium monohydride;hydrofluoride (CID 158143168) is 3-amino-N-[[4-(3-fluorophenyl)piperidin-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-cyano-4-(3-fluorophenyl)piperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;2-(3-fluorophenyl)acetonitrile;molecular hydrogen;tritium monohydride;hydrofluoride.
What is the SMILES notation for 3-amino-N-[[4-(3-fluorophenyl)piperidin-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-cyano-4-(3-fluorophenyl)piperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;2-(3-fluorophenyl)acetonitrile;molecular hydrogen;tritium monohydride;hydrofluoride?
The canonical SMILES for 3-amino-N-[[4-(3-fluorophenyl)piperidin-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-cyano-4-(3-fluorophenyl)piperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;2-(3-fluorophenyl)acetonitrile;molecular hydrogen;tritium monohydride;hydrofluoride is CC(C)(C)OC(=O)N(CCCl)CCCl.CC(C)(C)OC(=O)N1CCC(C#N)(c2cccc(F)c2)CC1.CC(C)(C)OC(=O)N1CCC(CN)(c2cccc(F)c2)CC1.CC(C)(C)OC(=O)N1CCC(CNC(=O)c2nccnc2N)(c2cccc(F)c2)CC1.ClCCNCCCl.F.N#CCc1cccc(F)c1.Nc1nccnc1C(=O)NCC1(c2cccc(F)c2)CCNCC1.Nc1nccnc1C(=O)O.[H][3H].[H][H].
What is the InChIKey of 3-amino-N-[[4-(3-fluorophenyl)piperidin-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-cyano-4-(3-fluorophenyl)piperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;2-(3-fluorophenyl)acetonitrile;molecular hydrogen;tritium monohydride;hydrofluoride?
The InChIKey is FUEQNILFKLALHI-BKYVUCBDSA-N. The full InChI is InChI=1S/C22H28FN5O3.C17H20FN5O.C17H25FN2O2.C17H21FN2O2.C9H17Cl2NO2.C8H6FN.C5H5N3O2.C4H9Cl2N.FH.2H2/c1-21(2,3)31-20(30)28-11-7-22(8-12-28,15-5-4-6-16(23)13-15)14-27-19(29)17-18(24)26-10-9-25-17;18-13-3-1-2-12(10-13)17(4-6-20-7-5-17)11-23-16(24)14-15(19)22-9-8-21-14;2*1-16(2,3)22-15(21)20-9-7-17(12-19,8-10-20)13-5-4-6-14(18)11-13;1-9(2,3)14-8(13)12(6-4-10)7-5-11;9-8-3-1-2-7(6-8)4-5-10;6-4-3(5(9)10)7-1-2-8-4;5-1-3-7-4-2-6;;;/h4-6,9-10,13H,7-8,11-12,14H2,1-3H3,(H2,24,26)(H,27,29);1-3,8-10,20H,4-7,11H2,(H2,19,22)(H,23,24);4-6,11H,7-10,12,19H2,1-3H3;4-6,11H,7-10H2,1-3H3;4-7H2,1-3H3;1-3,6H,4H2;1-2H,(H2,6,8)(H,9,10);7H,1-4H2;3*1H/i;;;;;;;;;1+2;.
What are the key properties of 3-amino-N-[[4-(3-fluorophenyl)piperidin-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-cyano-4-(3-fluorophenyl)piperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;2-(3-fluorophenyl)acetonitrile;molecular hydrogen;tritium monohydride;hydrofluoride?
3-amino-N-[[4-(3-fluorophenyl)piperidin-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-cyano-4-(3-fluorophenyl)piperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;2-(3-fluorophenyl)acetonitrile;molecular hydrogen;tritium monohydride;hydrofluoride has a molecular weight of 2056.11 g/mol, XLogP of 16.86, 21 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[4-(3-fluorophenyl)piperidin-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-cyano-4-(3-fluorophenyl)piperidine-1-carboxylate;2-chloro-N-(2-chloroethyl)ethanamine;2-(3-fluorophenyl)acetonitrile;molecular hydrogen;tritium monohydride;hydrofluoride is sourced from PubChem (CID 158143168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).