1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperidine-1-carboxylate;tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperidin-4-ylphenyl)-1,2,4-triazol-3-amine

C86H104BrF4N15O10 — CID 159732419

IUPAC1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperidine-1-carboxylate;tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperidin-4-ylphenyl)-1,2,4-triazol-3-amine
SMILESCc1cc(Br)cc([N+](=O)[O-])c1.Cc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc([N+](=O)[O-])c1.Cc1cc(N)cc(C2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(C2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(C2CCNCC2)c1
InChIInChI=1S/C25H29F2N5O2.C20H21F2N5.C17H22N2O4.C17H26N2O2.C7H6BrNO2/c1-16-9-18(17-5-7-31(8-6-17)24(33)34-25(2,3)4)11-21(10-16)29-23-28-15-32(30-23)22-13-19(26)12-20(27)14-22;1-13-6-15(14-2-4-23-5-3-14)8-18(7-13)25-20-24-12-27(26-20)19-10-16(21)9-17(22)11-19;1-12-9-14(11-15(10-12)19(21)22)13-5-7-18(8-6-13)16(20)23-17(2,3)4;1-12-9-14(11-15(18)10-12)13-5-7-19(8-6-13)16(20)21-17(2,3)4;1-5-2-6(8)4-7(3-5)9(10)11/h9-15,17H,5-8H2,1-4H3,(H,29,30);6-12,14,23H,2-5H2,1H3,(H,25,26);5,9-11H,6-8H2,1-4H3;9-11,13H,5-8,18H2,1-4H3;2-4H,1H3
InChIKeyNBJXCDMTWZCLSZ-UHFFFAOYSA-N
MW1663.77 g/mol
LogP20.06
Rot. Bonds12

About 1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperidine-1-carboxylate;tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperidin-4-ylphenyl)-1,2,4-triazol-3-amine

1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperidine-1-carboxylate;tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperidin-4-ylphenyl)-1,2,4-triazol-3-amine (PubChem CID 159732419) has the molecular formula C86H104BrF4N15O10 and a molecular weight of 1663.77 g/mol. Its IUPAC name is 1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperidine-1-carboxylate;tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperidin-4-ylphenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperidine-1-carboxylate;tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperidin-4-ylphenyl)-1,2,4-triazol-3-amine
PubChem CID159732419
Molecular FormulaC86H104BrF4N15O10
Molecular Weight1663.77 g/mol
Exact Mass1661.72
IUPAC Name1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperidine-1-carboxylate;tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperidin-4-ylphenyl)-1,2,4-triazol-3-amine
SMILESCc1cc(Br)cc([N+](=O)[O-])c1.Cc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc([N+](=O)[O-])c1.Cc1cc(N)cc(C2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(C2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(C2CCNCC2)c1
InChIInChI=1S/C25H29F2N5O2.C20H21F2N5.C17H22N2O4.C17H26N2O2.C7H6BrNO2/c1-16-9-18(17-5-7-31(8-6-17)24(33)34-25(2,3)4)11-21(10-16)29-23-28-15-32(30-23)22-13-19(26)12-20(27)14-22;1-13-6-15(14-2-4-23-5-3-14)8-18(7-13)25-20-24-12-27(26-20)19-10-16(21)9-17(22)11-19;1-12-9-14(11-15(10-12)19(21)22)13-5-7-18(8-6-13)16(20)23-17(2,3)4;1-12-9-14(11-15(18)10-12)13-5-7-19(8-6-13)16(20)21-17(2,3)4;1-5-2-6(8)4-7(3-5)9(10)11/h9-15,17H,5-8H2,1-4H3,(H,29,30);6-12,14,23H,2-5H2,1H3,(H,25,26);5,9-11H,6-8H2,1-4H3;9-11,13H,5-8,18H2,1-4H3;2-4H,1H3
InChIKeyNBJXCDMTWZCLSZ-UHFFFAOYSA-N
XLogP20.06
TPSA298.43 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001663.77
LogP ≤ 520.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperidine-1-carboxylate;tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperidin-4-ylphenyl)-1,2,4-triazol-3-amine with MolForge

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Related Compounds

1-bromo-3-(difluoromethyl)-5-fluorobenzene;1-[3-bromo-5-(difluoromethyl)phenyl]piperazine;tert-butyl 4-[3-bromo-5-(difluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(difluoromethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]phenyl]piperazine-1-carboxylate;N-[3-(difluoromethyl)-5-piperazin-1-ylphenyl]-1-phenyl-1,2,4-triazol-3-amine
CID 158465955
1-Bromo-3-(difluoromethyl)-5-fluorobenzene;1-[3-bromo-5-(difluoromethyl)phenyl]piperazine;tert-butyl 4-[3-bromo-5-(difluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(difluoromethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]phenyl]piperazine-1-carboxylate
CID 159505268
3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;bis(tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate);tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;(3,5-difluorophenyl)boronic acid
CID 161024114

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperidine-1-carboxylate;tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperidin-4-ylphenyl)-1,2,4-triazol-3-amine?
The IUPAC name of 1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperidine-1-carboxylate;tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperidin-4-ylphenyl)-1,2,4-triazol-3-amine (CID 159732419) is 1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperidine-1-carboxylate;tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperidin-4-ylphenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperidine-1-carboxylate;tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperidin-4-ylphenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperidine-1-carboxylate;tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperidin-4-ylphenyl)-1,2,4-triazol-3-amine is Cc1cc(Br)cc([N+](=O)[O-])c1.Cc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc([N+](=O)[O-])c1.Cc1cc(N)cc(C2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(C2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(C2CCNCC2)c1.
What is the InChIKey of 1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperidine-1-carboxylate;tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperidin-4-ylphenyl)-1,2,4-triazol-3-amine?
The InChIKey is NBJXCDMTWZCLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O2.C20H21F2N5.C17H22N2O4.C17H26N2O2.C7H6BrNO2/c1-16-9-18(17-5-7-31(8-6-17)24(33)34-25(2,3)4)11-21(10-16)29-23-28-15-32(30-23)22-13-19(26)12-20(27)14-22;1-13-6-15(14-2-4-23-5-3-14)8-18(7-13)25-20-24-12-27(26-20)19-10-16(21)9-17(22)11-19;1-12-9-14(11-15(10-12)19(21)22)13-5-7-18(8-6-13)16(20)23-17(2,3)4;1-12-9-14(11-15(18)10-12)13-5-7-19(8-6-13)16(20)21-17(2,3)4;1-5-2-6(8)4-7(3-5)9(10)11/h9-15,17H,5-8H2,1-4H3,(H,29,30);6-12,14,23H,2-5H2,1H3,(H,25,26);5,9-11H,6-8H2,1-4H3;9-11,13H,5-8,18H2,1-4H3;2-4H,1H3.
What are the key properties of 1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperidine-1-carboxylate;tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperidin-4-ylphenyl)-1,2,4-triazol-3-amine?
1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperidine-1-carboxylate;tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperidin-4-ylphenyl)-1,2,4-triazol-3-amine has a molecular weight of 1663.77 g/mol, XLogP of 20.06, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperidine-1-carboxylate;tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperidin-4-ylphenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 159732419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).