N'-naphthalen-2-yl-N'-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]oxamide

C27H27F3N4O5 — CID 86719489

IUPACN'-naphthalen-2-yl-N'-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]oxamide
SMILESNC(=O)C(=O)N(CCOC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C27H27F3N4O5/c28-27(29,30)23-16-20(8-12-24(23)34(37)38)32-19-6-10-22(11-7-19)39-14-13-33(26(36)25(31)35)21-9-5-17-3-1-2-4-18(17)15-21/h1-5,8-9,12,15-16,19,22,32H,6-7,10-11,13-14H2,(H2,31,35)
InChIKeyNVTXHYDHZZIKJP-UHFFFAOYSA-N
MW544.53 g/mol
LogP5.03
Rot. Bonds8

About N'-naphthalen-2-yl-N'-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]oxamide

N'-naphthalen-2-yl-N'-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]oxamide (PubChem CID 86719489) has the molecular formula C27H27F3N4O5 and a molecular weight of 544.53 g/mol. Its IUPAC name is N'-naphthalen-2-yl-N'-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]oxamide.

Molecular Properties

Compound NameN'-naphthalen-2-yl-N'-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]oxamide
PubChem CID86719489
Molecular FormulaC27H27F3N4O5
Molecular Weight544.53 g/mol
Exact Mass544.19
IUPAC NameN'-naphthalen-2-yl-N'-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]oxamide
SMILESNC(=O)C(=O)N(CCOC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C27H27F3N4O5/c28-27(29,30)23-16-20(8-12-24(23)34(37)38)32-19-6-10-22(11-7-19)39-14-13-33(26(36)25(31)35)21-9-5-17-3-1-2-4-18(17)15-21/h1-5,8-9,12,15-16,19,22,32H,6-7,10-11,13-14H2,(H2,31,35)
InChIKeyNVTXHYDHZZIKJP-UHFFFAOYSA-N
XLogP5.03
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.53
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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 N'-naphthalen-2-yl-N'-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]oxamide?
The IUPAC name of N'-naphthalen-2-yl-N'-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]oxamide (CID 86719489) is N'-naphthalen-2-yl-N'-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]oxamide.
What is the SMILES notation for N'-naphthalen-2-yl-N'-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]oxamide?
The canonical SMILES for N'-naphthalen-2-yl-N'-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]oxamide is NC(=O)C(=O)N(CCOC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)c1ccc2ccccc2c1.
What is the InChIKey of N'-naphthalen-2-yl-N'-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]oxamide?
The InChIKey is NVTXHYDHZZIKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O5/c28-27(29,30)23-16-20(8-12-24(23)34(37)38)32-19-6-10-22(11-7-19)39-14-13-33(26(36)25(31)35)21-9-5-17-3-1-2-4-18(17)15-21/h1-5,8-9,12,15-16,19,22,32H,6-7,10-11,13-14H2,(H2,31,35).
What are the key properties of N'-naphthalen-2-yl-N'-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]oxamide?
N'-naphthalen-2-yl-N'-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]oxamide has a molecular weight of 544.53 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-naphthalen-2-yl-N'-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]oxamide is sourced from PubChem (CID 86719489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).