2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone

C27H35F3N4O6 — CID 88984045

IUPAC2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(N(O)O)c(C(F)(F)F)c4)CC3)CC2)cc1OC
InChIInChI=1S/C27H35F3N4O6/c1-38-24-10-6-20(16-25(24)39-2)32-11-13-33(14-12-32)26(35)17-40-21-7-3-18(4-8-21)31-19-5-9-23(34(36)37)22(15-19)27(28,29)30/h5-6,9-10,15-16,18,21,31,36-37H,3-4,7-8,11-14,17H2,1-2H3
InChIKeyVOGJUBOGDMWGBZ-UHFFFAOYSA-N
MW568.59 g/mol
LogP4.40
Rot. Bonds9

About 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone

2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 88984045) has the molecular formula C27H35F3N4O6 and a molecular weight of 568.59 g/mol. Its IUPAC name is 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
PubChem CID88984045
Molecular FormulaC27H35F3N4O6
Molecular Weight568.59 g/mol
Exact Mass568.25
IUPAC Name2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(N(O)O)c(C(F)(F)F)c4)CC3)CC2)cc1OC
InChIInChI=1S/C27H35F3N4O6/c1-38-24-10-6-20(16-25(24)39-2)32-11-13-33(14-12-32)26(35)17-40-21-7-3-18(4-8-21)31-19-5-9-23(34(36)37)22(15-19)27(28,29)30/h5-6,9-10,15-16,18,21,31,36-37H,3-4,7-8,11-14,17H2,1-2H3
InChIKeyVOGJUBOGDMWGBZ-UHFFFAOYSA-N
XLogP4.40
TPSA106.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.59
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone (CID 88984045) is 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(N(O)O)c(C(F)(F)F)c4)CC3)CC2)cc1OC.
What is the InChIKey of 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is VOGJUBOGDMWGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O6/c1-38-24-10-6-20(16-25(24)39-2)32-11-13-33(14-12-32)26(35)17-40-21-7-3-18(4-8-21)31-19-5-9-23(34(36)37)22(15-19)27(28,29)30/h5-6,9-10,15-16,18,21,31,36-37H,3-4,7-8,11-14,17H2,1-2H3.
What are the key properties of 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone?
2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 568.59 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 88984045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).