N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;N-(4-fluorophenyl)-4-(6-oxo-1H-pyridin-2-yl)piperazine-1-carbothioamide

C29H32F4N6O3S — CID 145126828

IUPACN-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;N-(4-fluorophenyl)-4-(6-oxo-1H-pyridin-2-yl)piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(NC2CCCCC2)cc1C(F)(F)F.O=c1cccc(N2CCN(C(=S)Nc3ccc(F)cc3)CC2)[nH]1
InChIInChI=1S/C16H17FN4OS.C13H15F3N2O2/c17-12-4-6-13(7-5-12)18-16(23)21-10-8-20(9-11-21)14-2-1-3-15(22)19-14;14-13(15,16)11-8-10(6-7-12(11)18(19)20)17-9-4-2-1-3-5-9/h1-7H,8-11H2,(H,18,23)(H,19,22);6-9,17H,1-5H2
InChIKeyJILFBUDBSYOWFN-UHFFFAOYSA-N
MW620.67 g/mol
LogP6.39
Rot. Bonds5

About N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;N-(4-fluorophenyl)-4-(6-oxo-1H-pyridin-2-yl)piperazine-1-carbothioamide

N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;N-(4-fluorophenyl)-4-(6-oxo-1H-pyridin-2-yl)piperazine-1-carbothioamide (PubChem CID 145126828) has the molecular formula C29H32F4N6O3S and a molecular weight of 620.67 g/mol. Its IUPAC name is N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;N-(4-fluorophenyl)-4-(6-oxo-1H-pyridin-2-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;N-(4-fluorophenyl)-4-(6-oxo-1H-pyridin-2-yl)piperazine-1-carbothioamide
PubChem CID145126828
Molecular FormulaC29H32F4N6O3S
Molecular Weight620.67 g/mol
Exact Mass620.22
IUPAC NameN-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;N-(4-fluorophenyl)-4-(6-oxo-1H-pyridin-2-yl)piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(NC2CCCCC2)cc1C(F)(F)F.O=c1cccc(N2CCN(C(=S)Nc3ccc(F)cc3)CC2)[nH]1
InChIInChI=1S/C16H17FN4OS.C13H15F3N2O2/c17-12-4-6-13(7-5-12)18-16(23)21-10-8-20(9-11-21)14-2-1-3-15(22)19-14;14-13(15,16)11-8-10(6-7-12(11)18(19)20)17-9-4-2-1-3-5-9/h1-7H,8-11H2,(H,18,23)(H,19,22);6-9,17H,1-5H2
InChIKeyJILFBUDBSYOWFN-UHFFFAOYSA-N
XLogP6.39
TPSA106.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.67
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-hydroxyethanone
CID 144632764
[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate
CID 151649704
N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;4-(5-hydroxy-3-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 145126839
N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 63319110
[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-[(1S,3R)-3-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methanone
CID 58576359
2-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;methane
CID 158285819
trans-(1S,2S)-2-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 133495358
1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 61211812
2-methyl-1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropane-1-thione
CID 58118171
1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 91028767
N-ethyl-4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazine-1-carbothioamide
CID 134166894
1-cyclopropylsulfonyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 133348555

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;N-(4-fluorophenyl)-4-(6-oxo-1H-pyridin-2-yl)piperazine-1-carbothioamide?
The IUPAC name of N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;N-(4-fluorophenyl)-4-(6-oxo-1H-pyridin-2-yl)piperazine-1-carbothioamide (CID 145126828) is N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;N-(4-fluorophenyl)-4-(6-oxo-1H-pyridin-2-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;N-(4-fluorophenyl)-4-(6-oxo-1H-pyridin-2-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;N-(4-fluorophenyl)-4-(6-oxo-1H-pyridin-2-yl)piperazine-1-carbothioamide is O=[N+]([O-])c1ccc(NC2CCCCC2)cc1C(F)(F)F.O=c1cccc(N2CCN(C(=S)Nc3ccc(F)cc3)CC2)[nH]1.
What is the InChIKey of N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;N-(4-fluorophenyl)-4-(6-oxo-1H-pyridin-2-yl)piperazine-1-carbothioamide?
The InChIKey is JILFBUDBSYOWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4OS.C13H15F3N2O2/c17-12-4-6-13(7-5-12)18-16(23)21-10-8-20(9-11-21)14-2-1-3-15(22)19-14;14-13(15,16)11-8-10(6-7-12(11)18(19)20)17-9-4-2-1-3-5-9/h1-7H,8-11H2,(H,18,23)(H,19,22);6-9,17H,1-5H2.
What are the key properties of N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;N-(4-fluorophenyl)-4-(6-oxo-1H-pyridin-2-yl)piperazine-1-carbothioamide?
N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;N-(4-fluorophenyl)-4-(6-oxo-1H-pyridin-2-yl)piperazine-1-carbothioamide has a molecular weight of 620.67 g/mol, XLogP of 6.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;N-(4-fluorophenyl)-4-(6-oxo-1H-pyridin-2-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 145126828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).