1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C25H29F5N4O4 — CID 88984057

IUPAC1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESO=C(COC1CCC(Nc2ccc(N(O)O)c(C(F)(F)F)c2)CC1)N1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C25H29F5N4O4/c26-16-1-7-23(21(27)13-16)32-9-11-33(12-10-32)24(35)15-38-19-5-2-17(3-6-19)31-18-4-8-22(34(36)37)20(14-18)25(28,29)30/h1,4,7-8,13-14,17,19,31,36-37H,2-3,5-6,9-12,15H2
InChIKeyNCISTQMKZSASDW-UHFFFAOYSA-N
MW544.52 g/mol
LogP4.66
Rot. Bonds7

About 1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 88984057) has the molecular formula C25H29F5N4O4 and a molecular weight of 544.52 g/mol. Its IUPAC name is 1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID88984057
Molecular FormulaC25H29F5N4O4
Molecular Weight544.52 g/mol
Exact Mass544.21
IUPAC Name1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESO=C(COC1CCC(Nc2ccc(N(O)O)c(C(F)(F)F)c2)CC1)N1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C25H29F5N4O4/c26-16-1-7-23(21(27)13-16)32-9-11-33(12-10-32)24(35)15-38-19-5-2-17(3-6-19)31-18-4-8-22(34(36)37)20(14-18)25(28,29)30/h1,4,7-8,13-14,17,19,31,36-37H,2-3,5-6,9-12,15H2
InChIKeyNCISTQMKZSASDW-UHFFFAOYSA-N
XLogP4.66
TPSA88.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.52
LogP ≤ 54.66
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 1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 88984057) is 1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is O=C(COC1CCC(Nc2ccc(N(O)O)c(C(F)(F)F)c2)CC1)N1CCN(c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is NCISTQMKZSASDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F5N4O4/c26-16-1-7-23(21(27)13-16)32-9-11-33(12-10-32)24(35)15-38-19-5-2-17(3-6-19)31-18-4-8-22(34(36)37)20(14-18)25(28,29)30/h1,4,7-8,13-14,17,19,31,36-37H,2-3,5-6,9-12,15H2.
What are the key properties of 1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 544.52 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 88984057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).