3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-2-methylpropane-1-thione

C26H33ClF3N5O2S — CID 88872749

IUPAC3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-2-methylpropane-1-thione
SMILESCC(CN1CCN(c2ccc(Cl)cc2)CC1)C(=S)N1CCC(Nc2ccc(N(O)O)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H33ClF3N5O2S/c1-18(17-32-12-14-33(15-13-32)22-5-2-19(27)3-6-22)25(38)34-10-8-20(9-11-34)31-21-4-7-24(35(36)37)23(16-21)26(28,29)30/h2-7,16,18,20,31,36-37H,8-15,17H2,1H3
InChIKeyXDHVPULZUAHGSC-UHFFFAOYSA-N
MW572.10 g/mol
LogP5.61
Rot. Bonds7

About 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-2-methylpropane-1-thione

3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-2-methylpropane-1-thione (PubChem CID 88872749) has the molecular formula C26H33ClF3N5O2S and a molecular weight of 572.10 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-2-methylpropane-1-thione.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-2-methylpropane-1-thione
PubChem CID88872749
Molecular FormulaC26H33ClF3N5O2S
Molecular Weight572.10 g/mol
Exact Mass571.20
IUPAC Name3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-2-methylpropane-1-thione
SMILESCC(CN1CCN(c2ccc(Cl)cc2)CC1)C(=S)N1CCC(Nc2ccc(N(O)O)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H33ClF3N5O2S/c1-18(17-32-12-14-33(15-13-32)22-5-2-19(27)3-6-22)25(38)34-10-8-20(9-11-34)31-21-4-7-24(35(36)37)23(16-21)26(28,29)30/h2-7,16,18,20,31,36-37H,8-15,17H2,1H3
InChIKeyXDHVPULZUAHGSC-UHFFFAOYSA-N
XLogP5.61
TPSA65.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.10
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]propan-1-one
CID 88984084
2-methyl-4-[[1-[2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile
CID 118281147
2-chloro-4-[[1-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]benzonitrile
CID 58576246
1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1-thione
CID 88872745
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-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-one
CID 58577224
3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methyl-1-[(3S)-3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
CID 70644777
2-[(3R)-3-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclopentyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 88983759
(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropanoic acid;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 160891612
1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;ethane
CID 144994284
1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 91119590

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-2-methylpropane-1-thione?
The IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-2-methylpropane-1-thione (CID 88872749) is 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-2-methylpropane-1-thione.
What is the SMILES notation for 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-2-methylpropane-1-thione?
The canonical SMILES for 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-2-methylpropane-1-thione is CC(CN1CCN(c2ccc(Cl)cc2)CC1)C(=S)N1CCC(Nc2ccc(N(O)O)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-2-methylpropane-1-thione?
The InChIKey is XDHVPULZUAHGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClF3N5O2S/c1-18(17-32-12-14-33(15-13-32)22-5-2-19(27)3-6-22)25(38)34-10-8-20(9-11-34)31-21-4-7-24(35(36)37)23(16-21)26(28,29)30/h2-7,16,18,20,31,36-37H,8-15,17H2,1H3.
What are the key properties of 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-2-methylpropane-1-thione?
3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-2-methylpropane-1-thione has a molecular weight of 572.10 g/mol, XLogP of 5.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-2-methylpropane-1-thione is sourced from PubChem (CID 88872749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).