1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]propan-1-one

C26H32ClF3N4O3 — CID 88984084

IUPAC1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]propan-1-one
SMILESO=C(CCC1CCC(Nc2ccc(N(O)O)c(C(F)(F)F)c2)CC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H32ClF3N4O3/c27-19-4-9-22(10-5-19)32-13-15-33(16-14-32)25(35)12-3-18-1-6-20(7-2-18)31-21-8-11-24(34(36)37)23(17-21)26(28,29)30/h4-5,8-11,17-18,20,31,36-37H,1-3,6-7,12-16H2
InChIKeyMDZORRKWOAAFLN-UHFFFAOYSA-N
MW541.01 g/mol
LogP6.04
Rot. Bonds7

About 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]propan-1-one

1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]propan-1-one (PubChem CID 88984084) has the molecular formula C26H32ClF3N4O3 and a molecular weight of 541.01 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]propan-1-one
PubChem CID88984084
Molecular FormulaC26H32ClF3N4O3
Molecular Weight541.01 g/mol
Exact Mass540.21
IUPAC Name1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]propan-1-one
SMILESO=C(CCC1CCC(Nc2ccc(N(O)O)c(C(F)(F)F)c2)CC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H32ClF3N4O3/c27-19-4-9-22(10-5-19)32-13-15-33(16-14-32)25(35)12-3-18-1-6-20(7-2-18)31-21-8-11-24(34(36)37)23(17-21)26(28,29)30/h4-5,8-11,17-18,20,31,36-37H,1-3,6-7,12-16H2
InChIKeyMDZORRKWOAAFLN-UHFFFAOYSA-N
XLogP6.04
TPSA79.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.01
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butan-1-one
CID 88872747
1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 88983865
2-[(3R)-3-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclopentyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 88983759
3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-2-methylpropane-1-thione
CID 88872749
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxypropan-1-one
CID 162556957
1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 88984057
2-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-ethylphenyl)piperazin-1-yl]ethanone
CID 88984046
2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118347
1-(4-chlorophenyl)-4-methyl-N-[[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperidine-4-carboxamide
CID 58118444
1-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 58118251
1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 91119590
3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
CID 58576761

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]propan-1-one?
The IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]propan-1-one (CID 88984084) is 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]propan-1-one.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]propan-1-one?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]propan-1-one is O=C(CCC1CCC(Nc2ccc(N(O)O)c(C(F)(F)F)c2)CC1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]propan-1-one?
The InChIKey is MDZORRKWOAAFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClF3N4O3/c27-19-4-9-22(10-5-19)32-13-15-33(16-14-32)25(35)12-3-18-1-6-20(7-2-18)31-21-8-11-24(34(36)37)23(17-21)26(28,29)30/h4-5,8-11,17-18,20,31,36-37H,1-3,6-7,12-16H2.
What are the key properties of 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]propan-1-one?
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]propan-1-one has a molecular weight of 541.01 g/mol, XLogP of 6.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]propan-1-one is sourced from PubChem (CID 88984084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).