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

C32H37F3N4O5 — CID 88984047

IUPAC2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone
SMILESO=C(COC1CCC(Nc2ccc(N(O)O)c(C(F)(F)F)c2)CC1)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C32H37F3N4O5/c33-32(34,35)29-20-25(8-15-30(29)39(41)42)36-24-6-11-27(12-7-24)44-22-31(40)38-18-16-37(17-19-38)26-9-13-28(14-10-26)43-21-23-4-2-1-3-5-23/h1-5,8-10,13-15,20,24,27,36,41-42H,6-7,11-12,16-19,21-22H2
InChIKeyWSCKDSKTLZIEEE-UHFFFAOYSA-N
MW614.67 g/mol
LogP5.96
Rot. Bonds10

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

2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 88984047) has the molecular formula C32H37F3N4O5 and a molecular weight of 614.67 g/mol. Its IUPAC name is 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone
PubChem CID88984047
Molecular FormulaC32H37F3N4O5
Molecular Weight614.67 g/mol
Exact Mass614.27
IUPAC Name2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone
SMILESO=C(COC1CCC(Nc2ccc(N(O)O)c(C(F)(F)F)c2)CC1)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C32H37F3N4O5/c33-32(34,35)29-20-25(8-15-30(29)39(41)42)36-24-6-11-27(12-7-24)44-22-31(40)38-18-16-37(17-19-38)26-9-13-28(14-10-26)43-21-23-4-2-1-3-5-23/h1-5,8-10,13-15,20,24,27,36,41-42H,6-7,11-12,16-19,21-22H2
InChIKeyWSCKDSKTLZIEEE-UHFFFAOYSA-N
XLogP5.96
TPSA97.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 55.96
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-phenylmethoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone (CID 88984047) is 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone is O=C(COC1CCC(Nc2ccc(N(O)O)c(C(F)(F)F)c2)CC1)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1.
What is the InChIKey of 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is WSCKDSKTLZIEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N4O5/c33-32(34,35)29-20-25(8-15-30(29)39(41)42)36-24-6-11-27(12-7-24)44-22-31(40)38-18-16-37(17-19-38)26-9-13-28(14-10-26)43-21-23-4-2-1-3-5-23/h1-5,8-10,13-15,20,24,27,36,41-42H,6-7,11-12,16-19,21-22H2.
What are the key properties of 2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone?
2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 614.67 g/mol, XLogP of 5.96, 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-phenylmethoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 88984047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).