2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone

C26H31F3N4O4 — CID 88983761

IUPAC2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone
SMILESO=C(COC1CCC(Nc2ccc(N(O)O)c(C(F)(F)F)c2)CC1)N1CC2CC1CN2c1ccccc1
InChIInChI=1S/C26H31F3N4O4/c27-26(28,29)23-12-18(8-11-24(23)33(35)36)30-17-6-9-22(10-7-17)37-16-25(34)32-15-20-13-21(32)14-31(20)19-4-2-1-3-5-19/h1-5,8,11-12,17,20-22,30,35-36H,6-7,9-10,13-16H2
InChIKeyPPLPCQZXJOCOLD-UHFFFAOYSA-N
MW520.55 g/mol
LogP4.52
Rot. Bonds7

About 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone

2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone (PubChem CID 88983761) has the molecular formula C26H31F3N4O4 and a molecular weight of 520.55 g/mol. Its IUPAC name is 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone
PubChem CID88983761
Molecular FormulaC26H31F3N4O4
Molecular Weight520.55 g/mol
Exact Mass520.23
IUPAC Name2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone
SMILESO=C(COC1CCC(Nc2ccc(N(O)O)c(C(F)(F)F)c2)CC1)N1CC2CC1CN2c1ccccc1
InChIInChI=1S/C26H31F3N4O4/c27-26(28,29)23-12-18(8-11-24(23)33(35)36)30-17-6-9-22(10-7-17)37-16-25(34)32-15-20-13-21(32)14-31(20)19-4-2-1-3-5-19/h1-5,8,11-12,17,20-22,30,35-36H,6-7,9-10,13-16H2
InChIKeyPPLPCQZXJOCOLD-UHFFFAOYSA-N
XLogP4.52
TPSA88.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone?
The IUPAC name of 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone (CID 88983761) is 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone.
What is the SMILES notation for 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone?
The canonical SMILES for 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone is O=C(COC1CCC(Nc2ccc(N(O)O)c(C(F)(F)F)c2)CC1)N1CC2CC1CN2c1ccccc1.
What is the InChIKey of 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone?
The InChIKey is PPLPCQZXJOCOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O4/c27-26(28,29)23-12-18(8-11-24(23)33(35)36)30-17-6-9-22(10-7-17)37-16-25(34)32-15-20-13-21(32)14-31(20)19-4-2-1-3-5-19/h1-5,8,11-12,17,20-22,30,35-36H,6-7,9-10,13-16H2.
What are the key properties of 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone?
2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone has a molecular weight of 520.55 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone is sourced from PubChem (CID 88983761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).