benzyl N-[(4-aminocyclohexyl)methyl]carbamate;benzyl N-[(4-imidazol-1-ylcyclohexyl)methyl]carbamate;ethanol;(4-imidazol-1-ylcyclohexyl)methanamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate

C80H100F6N20O11S — CID 158152970

IUPACbenzyl N-[(4-aminocyclohexyl)methyl]carbamate;benzyl N-[(4-imidazol-1-ylcyclohexyl)methyl]carbamate;ethanol;(4-imidazol-1-ylcyclohexyl)methanamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate
SMILESCCO.N#CSc1nc(NCc2ccccc2OC(F)(F)F)ncc1[N+](=O)[O-].NC1CCC(CNC(=O)OCc2ccccc2)CC1.NCC1CCC(n2ccnc2)CC1.O=C(NCC1CCC(n2ccnc2)CC1)OCc1ccccc1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(n2ccnc2)CC1
InChIInChI=1S/C22H24F3N7O3.C18H23N3O2.C15H22N2O2.C13H8F3N5O3S.C10H17N3.C2H6O/c23-22(24,25)35-19-4-2-1-3-16(19)12-28-21-29-13-18(32(33)34)20(30-21)27-11-15-5-7-17(8-6-15)31-10-9-26-14-31;22-18(23-13-16-4-2-1-3-5-16)20-12-15-6-8-17(9-7-15)21-11-10-19-14-21;16-14-8-6-12(7-9-14)10-17-15(18)19-11-13-4-2-1-3-5-13;14-13(15,16)24-10-4-2-1-3-8(10)5-18-12-19-6-9(21(22)23)11(20-12)25-7-17;11-7-9-1-3-10(4-2-9)13-6-5-12-8-13;1-2-3/h1-4,9-10,13-15,17H,5-8,11-12H2,(H2,27,28,29,30);1-5,10-11,14-15,17H,6-9,12-13H2,(H,20,22);1-5,12,14H,6-11,16H2,(H,17,18);1-4,6H,5H2,(H,18,19,20);5-6,8-10H,1-4,7,11H2;3H,2H2,1H3
InChIKeyFVIOJUUMLLTTRD-UHFFFAOYSA-N
MW1663.86 g/mol
LogP15.95
Rot. Bonds26

About benzyl N-[(4-aminocyclohexyl)methyl]carbamate;benzyl N-[(4-imidazol-1-ylcyclohexyl)methyl]carbamate;ethanol;(4-imidazol-1-ylcyclohexyl)methanamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate

benzyl N-[(4-aminocyclohexyl)methyl]carbamate;benzyl N-[(4-imidazol-1-ylcyclohexyl)methyl]carbamate;ethanol;(4-imidazol-1-ylcyclohexyl)methanamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate (PubChem CID 158152970) has the molecular formula C80H100F6N20O11S and a molecular weight of 1663.86 g/mol. Its IUPAC name is benzyl N-[(4-aminocyclohexyl)methyl]carbamate;benzyl N-[(4-imidazol-1-ylcyclohexyl)methyl]carbamate;ethanol;(4-imidazol-1-ylcyclohexyl)methanamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate.

Molecular Properties

Compound Namebenzyl N-[(4-aminocyclohexyl)methyl]carbamate;benzyl N-[(4-imidazol-1-ylcyclohexyl)methyl]carbamate;ethanol;(4-imidazol-1-ylcyclohexyl)methanamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate
PubChem CID158152970
Molecular FormulaC80H100F6N20O11S
Molecular Weight1663.86 g/mol
Exact Mass1662.75
IUPAC Namebenzyl N-[(4-aminocyclohexyl)methyl]carbamate;benzyl N-[(4-imidazol-1-ylcyclohexyl)methyl]carbamate;ethanol;(4-imidazol-1-ylcyclohexyl)methanamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate
SMILESCCO.N#CSc1nc(NCc2ccccc2OC(F)(F)F)ncc1[N+](=O)[O-].NC1CCC(CNC(=O)OCc2ccccc2)CC1.NCC1CCC(n2ccnc2)CC1.O=C(NCC1CCC(n2ccnc2)CC1)OCc1ccccc1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(n2ccnc2)CC1
InChIInChI=1S/C22H24F3N7O3.C18H23N3O2.C15H22N2O2.C13H8F3N5O3S.C10H17N3.C2H6O/c23-22(24,25)35-19-4-2-1-3-16(19)12-28-21-29-13-18(32(33)34)20(30-21)27-11-15-5-7-17(8-6-15)31-10-9-26-14-31;22-18(23-13-16-4-2-1-3-5-16)20-12-15-6-8-17(9-7-15)21-11-10-19-14-21;16-14-8-6-12(7-9-14)10-17-15(18)19-11-13-4-2-1-3-5-13;14-13(15,16)24-10-4-2-1-3-8(10)5-18-12-19-6-9(21(22)23)11(20-12)25-7-17;11-7-9-1-3-10(4-2-9)13-6-5-12-8-13;1-2-3/h1-4,9-10,13-15,17H,5-8,11-12H2,(H2,27,28,29,30);1-5,10-11,14-15,17H,6-9,12-13H2,(H,20,22);1-5,12,14H,6-11,16H2,(H,17,18);1-4,6H,5H2,(H,18,19,20);5-6,8-10H,1-4,7,11H2;3H,2H2,1H3
InChIKeyFVIOJUUMLLTTRD-UHFFFAOYSA-N
XLogP15.95
TPSA418.57 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds26
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001663.86
LogP ≤ 515.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[(4-aminocyclohexyl)methyl]carbamate;benzyl N-[(4-imidazol-1-ylcyclohexyl)methyl]carbamate;ethanol;(4-imidazol-1-ylcyclohexyl)methanamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4-aminocyclohexyl)methyl]carbamate;benzyl N-[(4-imidazol-1-ylcyclohexyl)methyl]carbamate;ethanol;(4-imidazol-1-ylcyclohexyl)methanamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate?
The IUPAC name of benzyl N-[(4-aminocyclohexyl)methyl]carbamate;benzyl N-[(4-imidazol-1-ylcyclohexyl)methyl]carbamate;ethanol;(4-imidazol-1-ylcyclohexyl)methanamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate (CID 158152970) is benzyl N-[(4-aminocyclohexyl)methyl]carbamate;benzyl N-[(4-imidazol-1-ylcyclohexyl)methyl]carbamate;ethanol;(4-imidazol-1-ylcyclohexyl)methanamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate.
What is the SMILES notation for benzyl N-[(4-aminocyclohexyl)methyl]carbamate;benzyl N-[(4-imidazol-1-ylcyclohexyl)methyl]carbamate;ethanol;(4-imidazol-1-ylcyclohexyl)methanamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate?
The canonical SMILES for benzyl N-[(4-aminocyclohexyl)methyl]carbamate;benzyl N-[(4-imidazol-1-ylcyclohexyl)methyl]carbamate;ethanol;(4-imidazol-1-ylcyclohexyl)methanamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate is CCO.N#CSc1nc(NCc2ccccc2OC(F)(F)F)ncc1[N+](=O)[O-].NC1CCC(CNC(=O)OCc2ccccc2)CC1.NCC1CCC(n2ccnc2)CC1.O=C(NCC1CCC(n2ccnc2)CC1)OCc1ccccc1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(n2ccnc2)CC1.
What is the InChIKey of benzyl N-[(4-aminocyclohexyl)methyl]carbamate;benzyl N-[(4-imidazol-1-ylcyclohexyl)methyl]carbamate;ethanol;(4-imidazol-1-ylcyclohexyl)methanamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate?
The InChIKey is FVIOJUUMLLTTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O3.C18H23N3O2.C15H22N2O2.C13H8F3N5O3S.C10H17N3.C2H6O/c23-22(24,25)35-19-4-2-1-3-16(19)12-28-21-29-13-18(32(33)34)20(30-21)27-11-15-5-7-17(8-6-15)31-10-9-26-14-31;22-18(23-13-16-4-2-1-3-5-16)20-12-15-6-8-17(9-7-15)21-11-10-19-14-21;16-14-8-6-12(7-9-14)10-17-15(18)19-11-13-4-2-1-3-5-13;14-13(15,16)24-10-4-2-1-3-8(10)5-18-12-19-6-9(21(22)23)11(20-12)25-7-17;11-7-9-1-3-10(4-2-9)13-6-5-12-8-13;1-2-3/h1-4,9-10,13-15,17H,5-8,11-12H2,(H2,27,28,29,30);1-5,10-11,14-15,17H,6-9,12-13H2,(H,20,22);1-5,12,14H,6-11,16H2,(H,17,18);1-4,6H,5H2,(H,18,19,20);5-6,8-10H,1-4,7,11H2;3H,2H2,1H3.
What are the key properties of benzyl N-[(4-aminocyclohexyl)methyl]carbamate;benzyl N-[(4-imidazol-1-ylcyclohexyl)methyl]carbamate;ethanol;(4-imidazol-1-ylcyclohexyl)methanamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate?
benzyl N-[(4-aminocyclohexyl)methyl]carbamate;benzyl N-[(4-imidazol-1-ylcyclohexyl)methyl]carbamate;ethanol;(4-imidazol-1-ylcyclohexyl)methanamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate has a molecular weight of 1663.86 g/mol, XLogP of 15.95, 26 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4-aminocyclohexyl)methyl]carbamate;benzyl N-[(4-imidazol-1-ylcyclohexyl)methyl]carbamate;ethanol;(4-imidazol-1-ylcyclohexyl)methanamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate is sourced from PubChem (CID 158152970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).