N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-hydroxyethanone

C29H32F4N4O4 — CID 144632764

IUPACN-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCN(c2ccc3cc(F)ccc3c2)CC1.O=[N+]([O-])c1ccc(NC2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C16H17FN2O2.C13H15F3N2O2/c17-14-3-1-13-10-15(4-2-12(13)9-14)18-5-7-19(8-6-18)16(21)11-20;14-13(15,16)11-8-10(6-7-12(11)18(19)20)17-9-4-2-1-3-5-9/h1-4,9-10,20H,5-8,11H2;6-9,17H,1-5H2
InChIKeyCMXGKSCVVTXDRN-UHFFFAOYSA-N
MW576.59 g/mol
LogP5.98
Rot. Bonds5

About N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-hydroxyethanone

N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-hydroxyethanone (PubChem CID 144632764) has the molecular formula C29H32F4N4O4 and a molecular weight of 576.59 g/mol. Its IUPAC name is N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound NameN-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-hydroxyethanone
PubChem CID144632764
Molecular FormulaC29H32F4N4O4
Molecular Weight576.59 g/mol
Exact Mass576.24
IUPAC NameN-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCN(c2ccc3cc(F)ccc3c2)CC1.O=[N+]([O-])c1ccc(NC2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C16H17FN2O2.C13H15F3N2O2/c17-14-3-1-13-10-15(4-2-12(13)9-14)18-5-7-19(8-6-18)16(21)11-20;14-13(15,16)11-8-10(6-7-12(11)18(19)20)17-9-4-2-1-3-5-9/h1-4,9-10,20H,5-8,11H2;6-9,17H,1-5H2
InChIKeyCMXGKSCVVTXDRN-UHFFFAOYSA-N
XLogP5.98
TPSA98.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.59
LogP ≤ 55.98
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone
CID 144632760
1-[4-(6-fluoroquinolin-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 74766775
2-cyclopentyl-1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-4-pyridinyl]piperazin-1-yl]ethanone
CID 122423614
2-cyclopentyl-1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]ethanone
CID 134166814
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576421
3-[4-(4-tert-butylphenyl)-1,4-diazepan-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
CID 58577188
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one
CID 46946566
4-[[1-[4-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 90149895
2-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;methane
CID 158285819
4-[4-(3-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one
CID 58576438
1-[4-(6-fluoro-4-methylquinolin-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 90149825
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 159987133

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-hydroxyethanone (CID 144632764) is N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-hydroxyethanone is O=C(CO)N1CCN(c2ccc3cc(F)ccc3c2)CC1.O=[N+]([O-])c1ccc(NC2CCCCC2)cc1C(F)(F)F.
What is the InChIKey of N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-hydroxyethanone?
The InChIKey is CMXGKSCVVTXDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2.C13H15F3N2O2/c17-14-3-1-13-10-15(4-2-12(13)9-14)18-5-7-19(8-6-18)16(21)11-20;14-13(15,16)11-8-10(6-7-12(11)18(19)20)17-9-4-2-1-3-5-9/h1-4,9-10,20H,5-8,11H2;6-9,17H,1-5H2.
What are the key properties of N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-hydroxyethanone?
N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 576.59 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 144632764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).