N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone

C27H31F4N5O4S — CID 144632760

IUPACN-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCN(Cc2nc3cc(F)ccc3s2)CC1.O=[N+]([O-])c1ccc(NC2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C14H16FN3O2S.C13H15F3N2O2/c15-10-1-2-12-11(7-10)16-13(21-12)8-17-3-5-18(6-4-17)14(20)9-19;14-13(15,16)11-8-10(6-7-12(11)18(19)20)17-9-4-2-1-3-5-9/h1-2,7,19H,3-6,8-9H2;6-9,17H,1-5H2
InChIKeyIENPKSXKOAQHRA-UHFFFAOYSA-N
MW597.64 g/mol
LogP5.43
Rot. Bonds6

About N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone

N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone (PubChem CID 144632760) has the molecular formula C27H31F4N5O4S and a molecular weight of 597.64 g/mol. Its IUPAC name is N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound NameN-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone
PubChem CID144632760
Molecular FormulaC27H31F4N5O4S
Molecular Weight597.64 g/mol
Exact Mass597.20
IUPAC NameN-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCN(Cc2nc3cc(F)ccc3s2)CC1.O=[N+]([O-])c1ccc(NC2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C14H16FN3O2S.C13H15F3N2O2/c15-10-1-2-12-11(7-10)16-13(21-12)8-17-3-5-18(6-4-17)14(20)9-19;14-13(15,16)11-8-10(6-7-12(11)18(19)20)17-9-4-2-1-3-5-9/h1-2,7,19H,3-6,8-9H2;6-9,17H,1-5H2
InChIKeyIENPKSXKOAQHRA-UHFFFAOYSA-N
XLogP5.43
TPSA111.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.64
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-hydroxyethanone
CID 144632764
1-[4-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 90149821
2-[4-[[4-nitro-3-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]ethanone
CID 135128449
1-[4-(6-fluoroquinolin-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 74766775
2-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;methane
CID 158285819
1-[4-(6-fluoro-4-methylquinolin-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 90149825
1-[4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 90163035
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone
CID 90149986
2-cyclopentyl-1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-4-pyridinyl]piperazin-1-yl]ethanone
CID 122423614
2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
CID 118654234
1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 91028767
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-piperazin-1-ylbutan-1-one
CID 70845307

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone (CID 144632760) is N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone is O=C(CO)N1CCN(Cc2nc3cc(F)ccc3s2)CC1.O=[N+]([O-])c1ccc(NC2CCCCC2)cc1C(F)(F)F.
What is the InChIKey of N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone?
The InChIKey is IENPKSXKOAQHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S.C13H15F3N2O2/c15-10-1-2-12-11(7-10)16-13(21-12)8-17-3-5-18(6-4-17)14(20)9-19;14-13(15,16)11-8-10(6-7-12(11)18(19)20)17-9-4-2-1-3-5-9/h1-2,7,19H,3-6,8-9H2;6-9,17H,1-5H2.
What are the key properties of N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone?
N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 597.64 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 144632760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).