N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;4-(5-hydroxy-3-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C30H32F6N6O4 — CID 145126839

About N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;4-(5-hydroxy-3-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;4-(5-hydroxy-3-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 145126839) has the molecular formula C30H32F6N6O4 and a molecular weight of 654.61 g/mol. Its IUPAC name is N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;4-(5-hydroxy-3-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;4-(5-hydroxy-3-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
• PubChem CID: 145126839
• Molecular Formula: C30H32F6N6O4
• Molecular Weight: 654.61 g/mol
• Exact Mass: 654.24
• IUPAC Name: N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;4-(5-hydroxy-3-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
• SMILES: O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2cncc(O)c2)CC1.O=[N+]([O-])c1ccc(NC2CCCCC2)cc1C(F)(F)F
• InChI: InChI=1S/C17H17F3N4O2.C13H15F3N2O2/c18-17(19,20)12-1-3-13(4-2-12)22-16(26)24-7-5-23(6-8-24)14-9-15(25)11-21-10-14;14-13(15,16)11-8-10(6-7-12(11)18(19)20)17-9-4-2-1-3-5-9/h1-4,9-11,25H,5-8H2,(H,22,26);6-9,17H,1-5H2
• InChIKey: QCHUTCMCFJISDC-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 123.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.61
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;4-(5-hydroxy-3-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The IUPAC name of N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;4-(5-hydroxy-3-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 145126839) is N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;4-(5-hydroxy-3-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

What is the SMILES notation for N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;4-(5-hydroxy-3-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The canonical SMILES for N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;4-(5-hydroxy-3-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2cncc(O)c2)CC1.O=[N+]([O-])c1ccc(NC2CCCCC2)cc1C(F)(F)F.

What is the InChIKey of N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;4-(5-hydroxy-3-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The InChIKey is QCHUTCMCFJISDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2.C13H15F3N2O2/c18-17(19,20)12-1-3-13(4-2-12)22-16(26)24-7-5-23(6-8-24)14-9-15(25)11-21-10-14;14-13(15,16)11-8-10(6-7-12(11)18(19)20)17-9-4-2-1-3-5-9/h1-4,9-11,25H,5-8H2,(H,22,26);6-9,17H,1-5H2.

What are the key properties of N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;4-(5-hydroxy-3-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;4-(5-hydroxy-3-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 654.61 g/mol, XLogP of 7.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;4-(5-hydroxy-3-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 145126839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).