sodium;tert-butyl N-[4-amino-1-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]-1-(hydroxymethyl)cyclohexyl]carbamate;N-[4-(dimethylamino)-4-(hydroxymethyl)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate

C78H111F3N21NaO11 — CID 161430918

IUPACsodium;tert-butyl N-[4-amino-1-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]-1-(hydroxymethyl)cyclohexyl]carbamate;N-[4-(dimethylamino)-4-(hydroxymethyl)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)NC1(CO)CCC(N)CC1.CC(C)(C)OC(=O)NC1(CO)CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(F)cc4)n3)CC2)CC1.CN(C)C1(CO)CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(F)cc4)n3)CC2)CC1.O=C([O-])CN1CCN(c2nncc(-c3ccc(F)cc3)n2)CC1.[Na+]
InChIInChI=1S/C27H38FN7O4.C24H34FN7O2.C15H16FN5O2.C12H24N2O3.Na/c1-26(2,3)39-25(38)32-27(18-36)10-8-21(9-11-27)30-23(37)17-34-12-14-35(15-13-34)24-31-22(16-29-33-24)19-4-6-20(28)7-5-19;1-30(2)24(17-33)9-7-20(8-10-24)27-22(34)16-31-11-13-32(14-12-31)23-28-21(15-26-29-23)18-3-5-19(25)6-4-18;16-12-3-1-11(2-4-12)13-9-17-19-15(18-13)21-7-5-20(6-8-21)10-14(22)23;1-11(2,3)17-10(16)14-12(8-15)6-4-9(13)5-7-12;/h4-7,16,21,36H,8-15,17-18H2,1-3H3,(H,30,37)(H,32,38);3-6,15,20,33H,7-14,16-17H2,1-2H3,(H,27,34);1-4,9H,5-8,10H2,(H,22,23);9,15H,4-8,13H2,1-3H3,(H,14,16);/q;;;;+1/p-1
InChIKeyVXZNGERGAZDWGM-UHFFFAOYSA-M
MW1598.87 g/mol
LogP0.96
Rot. Bonds20

About sodium;tert-butyl N-[4-amino-1-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]-1-(hydroxymethyl)cyclohexyl]carbamate;N-[4-(dimethylamino)-4-(hydroxymethyl)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate

sodium;tert-butyl N-[4-amino-1-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]-1-(hydroxymethyl)cyclohexyl]carbamate;N-[4-(dimethylamino)-4-(hydroxymethyl)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate (PubChem CID 161430918) has the molecular formula C78H111F3N21NaO11 and a molecular weight of 1598.87 g/mol. Its IUPAC name is sodium;tert-butyl N-[4-amino-1-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]-1-(hydroxymethyl)cyclohexyl]carbamate;N-[4-(dimethylamino)-4-(hydroxymethyl)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namesodium;tert-butyl N-[4-amino-1-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]-1-(hydroxymethyl)cyclohexyl]carbamate;N-[4-(dimethylamino)-4-(hydroxymethyl)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate
PubChem CID161430918
Molecular FormulaC78H111F3N21NaO11
Molecular Weight1598.87 g/mol
Exact Mass1597.86
IUPAC Namesodium;tert-butyl N-[4-amino-1-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]-1-(hydroxymethyl)cyclohexyl]carbamate;N-[4-(dimethylamino)-4-(hydroxymethyl)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)NC1(CO)CCC(N)CC1.CC(C)(C)OC(=O)NC1(CO)CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(F)cc4)n3)CC2)CC1.CN(C)C1(CO)CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(F)cc4)n3)CC2)CC1.O=C([O-])CN1CCN(c2nncc(-c3ccc(F)cc3)n2)CC1.[Na+]
InChIInChI=1S/C27H38FN7O4.C24H34FN7O2.C15H16FN5O2.C12H24N2O3.Na/c1-26(2,3)39-25(38)32-27(18-36)10-8-21(9-11-27)30-23(37)17-34-12-14-35(15-13-34)24-31-22(16-29-33-24)19-4-6-20(28)7-5-19;1-30(2)24(17-33)9-7-20(8-10-24)27-22(34)16-31-11-13-32(14-12-31)23-28-21(15-26-29-23)18-3-5-19(25)6-4-18;16-12-3-1-11(2-4-12)13-9-17-19-15(18-13)21-7-5-20(6-8-21)10-14(22)23;1-11(2,3)17-10(16)14-12(8-15)6-4-9(13)5-7-12;/h4-7,16,21,36H,8-15,17-18H2,1-3H3,(H,30,37)(H,32,38);3-6,15,20,33H,7-14,16-17H2,1-2H3,(H,27,34);1-4,9H,5-8,10H2,(H,22,23);9,15H,4-8,13H2,1-3H3,(H,14,16);/q;;;;+1/p-1
InChIKeyVXZNGERGAZDWGM-UHFFFAOYSA-M
XLogP0.96
TPSA400.39 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001598.87
LogP ≤ 50.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Analyze sodium;tert-butyl N-[4-amino-1-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]-1-(hydroxymethyl)cyclohexyl]carbamate;N-[4-(dimethylamino)-4-(hydroxymethyl)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl N-[4-amino-1-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]-1-(hydroxymethyl)cyclohexyl]carbamate;N-[4-(dimethylamino)-4-(hydroxymethyl)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate?
The IUPAC name of sodium;tert-butyl N-[4-amino-1-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]-1-(hydroxymethyl)cyclohexyl]carbamate;N-[4-(dimethylamino)-4-(hydroxymethyl)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate (CID 161430918) is sodium;tert-butyl N-[4-amino-1-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]-1-(hydroxymethyl)cyclohexyl]carbamate;N-[4-(dimethylamino)-4-(hydroxymethyl)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate.
What is the SMILES notation for sodium;tert-butyl N-[4-amino-1-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]-1-(hydroxymethyl)cyclohexyl]carbamate;N-[4-(dimethylamino)-4-(hydroxymethyl)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate?
The canonical SMILES for sodium;tert-butyl N-[4-amino-1-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]-1-(hydroxymethyl)cyclohexyl]carbamate;N-[4-(dimethylamino)-4-(hydroxymethyl)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate is CC(C)(C)OC(=O)NC1(CO)CCC(N)CC1.CC(C)(C)OC(=O)NC1(CO)CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(F)cc4)n3)CC2)CC1.CN(C)C1(CO)CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(F)cc4)n3)CC2)CC1.O=C([O-])CN1CCN(c2nncc(-c3ccc(F)cc3)n2)CC1.[Na+].
What is the InChIKey of sodium;tert-butyl N-[4-amino-1-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]-1-(hydroxymethyl)cyclohexyl]carbamate;N-[4-(dimethylamino)-4-(hydroxymethyl)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate?
The InChIKey is VXZNGERGAZDWGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H38FN7O4.C24H34FN7O2.C15H16FN5O2.C12H24N2O3.Na/c1-26(2,3)39-25(38)32-27(18-36)10-8-21(9-11-27)30-23(37)17-34-12-14-35(15-13-34)24-31-22(16-29-33-24)19-4-6-20(28)7-5-19;1-30(2)24(17-33)9-7-20(8-10-24)27-22(34)16-31-11-13-32(14-12-31)23-28-21(15-26-29-23)18-3-5-19(25)6-4-18;16-12-3-1-11(2-4-12)13-9-17-19-15(18-13)21-7-5-20(6-8-21)10-14(22)23;1-11(2,3)17-10(16)14-12(8-15)6-4-9(13)5-7-12;/h4-7,16,21,36H,8-15,17-18H2,1-3H3,(H,30,37)(H,32,38);3-6,15,20,33H,7-14,16-17H2,1-2H3,(H,27,34);1-4,9H,5-8,10H2,(H,22,23);9,15H,4-8,13H2,1-3H3,(H,14,16);/q;;;;+1/p-1.
What are the key properties of sodium;tert-butyl N-[4-amino-1-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]-1-(hydroxymethyl)cyclohexyl]carbamate;N-[4-(dimethylamino)-4-(hydroxymethyl)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate?
sodium;tert-butyl N-[4-amino-1-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]-1-(hydroxymethyl)cyclohexyl]carbamate;N-[4-(dimethylamino)-4-(hydroxymethyl)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate has a molecular weight of 1598.87 g/mol, XLogP of 0.96, 20 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl N-[4-amino-1-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]-1-(hydroxymethyl)cyclohexyl]carbamate;N-[4-(dimethylamino)-4-(hydroxymethyl)cyclohexyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 161430918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).