4-[[(4-tert-butylcyclohexyl)-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;4-[[4-(cyclohexen-1-yl)-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid

C116H116Br4F6N22O16 — CID 161109593

About 4-[[(4-tert-butylcyclohexyl)-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;4-[[4-(cyclohexen-1-yl)-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid

4-[[(4-tert-butylcyclohexyl)-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;4-[[4-(cyclohexen-1-yl)-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 161109593) has the molecular formula C116H116Br4F6N22O16 and a molecular weight of 2507.95 g/mol. Its IUPAC name is 4-[[(4-tert-butylcyclohexyl)-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;4-[[4-(cyclohexen-1-yl)-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 4-[[(4-tert-butylcyclohexyl)-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;4-[[4-(cyclohexen-1-yl)-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 161109593
• Molecular Formula: C116H116Br4F6N22O16
• Molecular Weight: 2507.95 g/mol
• Exact Mass: 2502.56
• IUPAC Name: 4-[[(4-tert-butylcyclohexyl)-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;4-[[4-(cyclohexen-1-yl)-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
• SMILES: CC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.O=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2cc(Br)cc(Br)c2)c2ccc(C3=CCCCC3)cc2)cc1.O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2cc(Br)cc(Br)c2)c2ccc(C3CCCCC3)cc2)cc1.O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1
• InChI: InChI=1S/C31H29F3N4O6.C30H31Br2N3O4.C28H25Br2N7O2.C27H31F3N8O4/c32-31(33,34)26-18-24(12-15-27(26)38(43)44)36-30(42)37(25-13-10-22(11-14-25)21-4-2-1-3-5-21)19-20-6-8-23(9-7-20)29(41)35-17-16-28(39)40;31-24-16-25(32)18-26(17-24)34-30(39)35(27-12-10-22(11-13-27)21-4-2-1-3-5-21)19-20-6-8-23(9-7-20)29(38)33-15-14-28(36)37;29-22-14-23(30)16-24(15-22)31-28(39)37(25-12-10-20(11-13-25)19-4-2-1-3-5-19)17-18-6-8-21(9-7-18)26(38)32-27-33-35-36-34-27;1-26(2,3)18-8-11-20(12-9-18)37(15-16-4-6-17(7-5-16)23(39)32-24-33-35-36-34-24)25(40)31-19-10-13-22(38(41)42)21(14-19)27(28,29)30/h4,6-15,18H,1-3,5,16-17,19H2,(H,35,41)(H,36,42)(H,39,40);6-13,16-18,21H,1-5,14-15,19H2,(H,33,38)(H,34,39)(H,36,37);4,6-16H,1-3,5,17H2,(H,31,39)(H2,32,33,34,35,36,38);4-7,10,13-14,18,20H,8-9,11-12,15H2,1-3H3,(H,31,40)(H2,32,33,34,35,36,39)
• InChIKey: ONXMFZLUVBRPSB-UHFFFAOYSA-N
• XLogP: 27.91
• TPSA: 515.56 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 33
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2507.95
LogP ≤ 5	27.91
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;4-[[4-(cyclohexen-1-yl)-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;4-[[4-(cyclohexen-1-yl)-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid (CID 161109593) is 4-[[(4-tert-butylcyclohexyl)-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;4-[[4-(cyclohexen-1-yl)-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 4-[[(4-tert-butylcyclohexyl)-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;4-[[4-(cyclohexen-1-yl)-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 4-[[(4-tert-butylcyclohexyl)-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;4-[[4-(cyclohexen-1-yl)-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.O=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2cc(Br)cc(Br)c2)c2ccc(C3=CCCCC3)cc2)cc1.O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2cc(Br)cc(Br)c2)c2ccc(C3CCCCC3)cc2)cc1.O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1.

What is the InChIKey of 4-[[(4-tert-butylcyclohexyl)-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;4-[[4-(cyclohexen-1-yl)-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?

The InChIKey is ONXMFZLUVBRPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O6.C30H31Br2N3O4.C28H25Br2N7O2.C27H31F3N8O4/c32-31(33,34)26-18-24(12-15-27(26)38(43)44)36-30(42)37(25-13-10-22(11-14-25)21-4-2-1-3-5-21)19-20-6-8-23(9-7-20)29(41)35-17-16-28(39)40;31-24-16-25(32)18-26(17-24)34-30(39)35(27-12-10-22(11-13-27)21-4-2-1-3-5-21)19-20-6-8-23(9-7-20)29(38)33-15-14-28(36)37;29-22-14-23(30)16-24(15-22)31-28(39)37(25-12-10-20(11-13-25)19-4-2-1-3-5-19)17-18-6-8-21(9-7-18)26(38)32-27-33-35-36-34-27;1-26(2,3)18-8-11-20(12-9-18)37(15-16-4-6-17(7-5-16)23(39)32-24-33-35-36-34-24)25(40)31-19-10-13-22(38(41)42)21(14-19)27(28,29)30/h4,6-15,18H,1-3,5,16-17,19H2,(H,35,41)(H,36,42)(H,39,40);6-13,16-18,21H,1-5,14-15,19H2,(H,33,38)(H,34,39)(H,36,37);4,6-16H,1-3,5,17H2,(H,31,39)(H2,32,33,34,35,36,38);4-7,10,13-14,18,20H,8-9,11-12,15H2,1-3H3,(H,31,40)(H2,32,33,34,35,36,39).

What are the key properties of 4-[[(4-tert-butylcyclohexyl)-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;4-[[4-(cyclohexen-1-yl)-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?

4-[[(4-tert-butylcyclohexyl)-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;4-[[4-(cyclohexen-1-yl)-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 2507.95 g/mol, XLogP of 27.91, 33 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4-tert-butylcyclohexyl)-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;4-[[4-(cyclohexen-1-yl)-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 161109593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).