4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide

C30H40F3N5O3 — CID 58118312

About 4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide

4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide (PubChem CID 58118312) has the molecular formula C30H40F3N5O3 and a molecular weight of 575.68 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide
• PubChem CID: 58118312
• Molecular Formula: C30H40F3N5O3
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.31
• IUPAC Name: 4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide
• SMILES: CN(CC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)C(=O)N1CCN(c2ccc(C(C)(C)C)cc2)CC1
• InChI: InChI=1S/C30H40F3N5O3/c1-29(2,3)22-7-12-25(13-8-22)36-15-17-37(18-16-36)28(39)35(4)20-21-5-9-23(10-6-21)34-24-11-14-27(38(40)41)26(19-24)30(31,32)33/h7-8,11-14,19,21,23,34H,5-6,9-10,15-18,20H2,1-4H3
• InChIKey: HVPNYCNKKCRHHS-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 81.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide?

The IUPAC name of 4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide (CID 58118312) is 4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide?

The canonical SMILES for 4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide is CN(CC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)C(=O)N1CCN(c2ccc(C(C)(C)C)cc2)CC1.

What is the InChIKey of 4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide?

The InChIKey is HVPNYCNKKCRHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F3N5O3/c1-29(2,3)22-7-12-25(13-8-22)36-15-17-37(18-16-36)28(39)35(4)20-21-5-9-23(10-6-21)34-24-11-14-27(38(40)41)26(19-24)30(31,32)33/h7-8,11-14,19,21,23,34H,5-6,9-10,15-18,20H2,1-4H3.

What are the key properties of 4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide?

4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide has a molecular weight of 575.68 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 58118312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).