2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone

C27H33F3N4O5 — CID 58118447

IUPAC2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone
SMILESCc1cc(NC2CCC(OCC(=O)N3CCC(Nc4ccc(OC(F)(F)F)cc4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C27H33F3N4O5/c1-18-16-22(6-11-25(18)34(36)37)32-20-2-7-23(8-3-20)38-17-26(35)33-14-12-21(13-15-33)31-19-4-9-24(10-5-19)39-27(28,29)30/h4-6,9-11,16,20-21,23,31-32H,2-3,7-8,12-15,17H2,1H3
InChIKeySNSZOSLXNBKVIP-UHFFFAOYSA-N
MW550.58 g/mol
LogP5.64
Rot. Bonds9

About 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone

2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone (PubChem CID 58118447) has the molecular formula C27H33F3N4O5 and a molecular weight of 550.58 g/mol. Its IUPAC name is 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone
PubChem CID58118447
Molecular FormulaC27H33F3N4O5
Molecular Weight550.58 g/mol
Exact Mass550.24
IUPAC Name2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone
SMILESCc1cc(NC2CCC(OCC(=O)N3CCC(Nc4ccc(OC(F)(F)F)cc4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C27H33F3N4O5/c1-18-16-22(6-11-25(18)34(36)37)32-20-2-7-23(8-3-20)38-17-26(35)33-14-12-21(13-15-33)31-19-4-9-24(10-5-19)39-27(28,29)30/h4-6,9-11,16,20-21,23,31-32H,2-3,7-8,12-15,17H2,1H3
InChIKeySNSZOSLXNBKVIP-UHFFFAOYSA-N
XLogP5.64
TPSA105.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone?
The IUPAC name of 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone (CID 58118447) is 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone is Cc1cc(NC2CCC(OCC(=O)N3CCC(Nc4ccc(OC(F)(F)F)cc4)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone?
The InChIKey is SNSZOSLXNBKVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O5/c1-18-16-22(6-11-25(18)34(36)37)32-20-2-7-23(8-3-20)38-17-26(35)33-14-12-21(13-15-33)31-19-4-9-24(10-5-19)39-27(28,29)30/h4-6,9-11,16,20-21,23,31-32H,2-3,7-8,12-15,17H2,1H3.
What are the key properties of 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone?
2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone has a molecular weight of 550.58 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone is sourced from PubChem (CID 58118447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).