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

C28H35F3N4O4 — CID 58117976

IUPAC1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C28H35F3N4O4/c1-18-3-4-23(16-25(18)28(29,30)31)32-20-5-8-24(9-6-20)39-17-27(36)34-13-11-21(12-14-34)33-22-7-10-26(35(37)38)19(2)15-22/h3-4,7,10,15-16,20-21,24,32-33H,5-6,8-9,11-14,17H2,1-2H3
InChIKeyWCOBDVSWJLQNFV-UHFFFAOYSA-N
MW548.61 g/mol
LogP6.07
Rot. Bonds8

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

1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 58117976) has the molecular formula C28H35F3N4O4 and a molecular weight of 548.61 g/mol. Its IUPAC name is 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID58117976
Molecular FormulaC28H35F3N4O4
Molecular Weight548.61 g/mol
Exact Mass548.26
IUPAC Name1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C28H35F3N4O4/c1-18-3-4-23(16-25(18)28(29,30)31)32-20-5-8-24(9-6-20)39-17-27(36)34-13-11-21(12-14-34)33-22-7-10-26(35(37)38)19(2)15-22/h3-4,7,10,15-16,20-21,24,32-33H,5-6,8-9,11-14,17H2,1-2H3
InChIKeyWCOBDVSWJLQNFV-UHFFFAOYSA-N
XLogP6.07
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 56.07
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 58117976) is 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is Cc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C)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-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is WCOBDVSWJLQNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O4/c1-18-3-4-23(16-25(18)28(29,30)31)32-20-5-8-24(9-6-20)39-17-27(36)34-13-11-21(12-14-34)33-22-7-10-26(35(37)38)19(2)15-22/h3-4,7,10,15-16,20-21,24,32-33H,5-6,8-9,11-14,17H2,1-2H3.
What are the key properties of 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 548.61 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 58117976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).