1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C27H32F3N5O6 — CID 58118145

IUPAC1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C27H32F3N5O6/c1-17-14-20(4-8-24(17)34(37)38)32-19-10-12-33(13-11-19)26(36)16-41-22-6-2-18(3-7-22)31-21-5-9-25(35(39)40)23(15-21)27(28,29)30/h4-5,8-9,14-15,18-19,22,31-32H,2-3,6-7,10-13,16H2,1H3
InChIKeyFNCGKUYXVRMXTR-UHFFFAOYSA-N
MW579.58 g/mol
LogP5.67
Rot. Bonds9

About 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 58118145) has the molecular formula C27H32F3N5O6 and a molecular weight of 579.58 g/mol. Its IUPAC name is 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID58118145
Molecular FormulaC27H32F3N5O6
Molecular Weight579.58 g/mol
Exact Mass579.23
IUPAC Name1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C27H32F3N5O6/c1-17-14-20(4-8-24(17)34(37)38)32-19-10-12-33(13-11-19)26(36)16-41-22-6-2-18(3-7-22)31-21-5-9-25(35(39)40)23(15-21)27(28,29)30/h4-5,8-9,14-15,18-19,22,31-32H,2-3,6-7,10-13,16H2,1H3
InChIKeyFNCGKUYXVRMXTR-UHFFFAOYSA-N
XLogP5.67
TPSA139.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.58
LogP ≤ 55.67
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 58118145) is 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is Cc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is FNCGKUYXVRMXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O6/c1-17-14-20(4-8-24(17)34(37)38)32-19-10-12-33(13-11-19)26(36)16-41-22-6-2-18(3-7-22)31-21-5-9-25(35(39)40)23(15-21)27(28,29)30/h4-5,8-9,14-15,18-19,22,31-32H,2-3,6-7,10-13,16H2,1H3.
What are the key properties of 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 579.58 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 58118145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).