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

C30H32F6N6O4 — CID 145126839

IUPACN-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;4-(5-hydroxy-3-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2cncc(O)c2)CC1.O=[N+]([O-])c1ccc(NC2CCCCC2)cc1C(F)(F)F
InChIInChI=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
InChIKeyQCHUTCMCFJISDC-UHFFFAOYSA-N
MW654.61 g/mol
LogP7.52
Rot. Bonds5

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 NameN-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;4-(5-hydroxy-3-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID145126839
Molecular FormulaC30H32F6N6O4
Molecular Weight654.61 g/mol
Exact Mass654.24
IUPAC NameN-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;4-(5-hydroxy-3-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2cncc(O)c2)CC1.O=[N+]([O-])c1ccc(NC2CCCCC2)cc1C(F)(F)F
InChIInChI=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
InChIKeyQCHUTCMCFJISDC-UHFFFAOYSA-N
XLogP7.52
TPSA123.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.61
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).