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

C33H36F6N4O5 — CID 88983766

IUPAC2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone
SMILESO=C(COC1CCC(Nc2ccc(N(O)O)c(C(F)(F)F)c2)CC1)N1CCN(c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C33H36F6N4O5/c34-32(35,36)23-3-1-22(2-4-23)20-47-28-12-8-26(9-13-28)41-15-17-42(18-16-41)31(44)21-48-27-10-5-24(6-11-27)40-25-7-14-30(43(45)46)29(19-25)33(37,38)39/h1-4,7-9,12-14,19,24,27,40,45-46H,5-6,10-11,15-18,20-21H2
InChIKeyZXAGYBBVVKNNHJ-UHFFFAOYSA-N
MW682.66 g/mol
LogP6.98
Rot. Bonds10

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

2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone (PubChem CID 88983766) has the molecular formula C33H36F6N4O5 and a molecular weight of 682.66 g/mol. Its IUPAC name is 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone
PubChem CID88983766
Molecular FormulaC33H36F6N4O5
Molecular Weight682.66 g/mol
Exact Mass682.26
IUPAC Name2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone
SMILESO=C(COC1CCC(Nc2ccc(N(O)O)c(C(F)(F)F)c2)CC1)N1CCN(c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C33H36F6N4O5/c34-32(35,36)23-3-1-22(2-4-23)20-47-28-12-8-26(9-13-28)41-15-17-42(18-16-41)31(44)21-48-27-10-5-24(6-11-27)40-25-7-14-30(43(45)46)29(19-25)33(37,38)39/h1-4,7-9,12-14,19,24,27,40,45-46H,5-6,10-11,15-18,20-21H2
InChIKeyZXAGYBBVVKNNHJ-UHFFFAOYSA-N
XLogP6.98
TPSA97.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.66
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone (CID 88983766) is 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone is O=C(COC1CCC(Nc2ccc(N(O)O)c(C(F)(F)F)c2)CC1)N1CCN(c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone?
The InChIKey is ZXAGYBBVVKNNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F6N4O5/c34-32(35,36)23-3-1-22(2-4-23)20-47-28-12-8-26(9-13-28)41-15-17-42(18-16-41)31(44)21-48-27-10-5-24(6-11-27)40-25-7-14-30(43(45)46)29(19-25)33(37,38)39/h1-4,7-9,12-14,19,24,27,40,45-46H,5-6,10-11,15-18,20-21H2.
What are the key properties of 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone?
2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone has a molecular weight of 682.66 g/mol, XLogP of 6.98, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 88983766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).