1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butan-1-one

C28H34F6N4O3 — CID 88872747

IUPAC1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butan-1-one
SMILESO=C(CCCC1CCN(c2ccc(C(F)(F)F)cc2)CC1)N1CCC(Nc2ccc(N(O)O)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H34F6N4O3/c29-27(30,31)20-4-7-23(8-5-20)36-14-10-19(11-15-36)2-1-3-26(39)37-16-12-21(13-17-37)35-22-6-9-25(38(40)41)24(18-22)28(32,33)34/h4-9,18-19,21,35,40-41H,1-3,10-17H2
InChIKeyGIVGMNLAOHCXHS-UHFFFAOYSA-N
MW588.59 g/mol
LogP6.80
Rot. Bonds8

About 1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butan-1-one

1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butan-1-one (PubChem CID 88872747) has the molecular formula C28H34F6N4O3 and a molecular weight of 588.59 g/mol. Its IUPAC name is 1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butan-1-one
PubChem CID88872747
Molecular FormulaC28H34F6N4O3
Molecular Weight588.59 g/mol
Exact Mass588.25
IUPAC Name1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butan-1-one
SMILESO=C(CCCC1CCN(c2ccc(C(F)(F)F)cc2)CC1)N1CCC(Nc2ccc(N(O)O)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H34F6N4O3/c29-27(30,31)20-4-7-23(8-5-20)36-14-10-19(11-15-36)2-1-3-26(39)37-16-12-21(13-17-37)35-22-6-9-25(38(40)41)24(18-22)28(32,33)34/h4-9,18-19,21,35,40-41H,1-3,10-17H2
InChIKeyGIVGMNLAOHCXHS-UHFFFAOYSA-N
XLogP6.80
TPSA79.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.59
LogP ≤ 56.80
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-chlorophenyl)piperazin-1-yl]-3-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclohexyl]propan-1-one
CID 88984084
1-[4-[4-ethynyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-(4-methylphenyl)piperidin-4-yl]butan-1-one
CID 130211433
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576421
1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 91119590
4-N-[1-[1-cyclobutylidene-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butyl]piperidin-4-yl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 144994207
4-[1-(4-methylphenyl)piperidin-4-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
CID 58577185
1-[4-(4-aminoanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 70644874
1-[4-(4-chloro-3-sulfanylanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 70845347
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 159987133
3-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 58577107
1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one
CID 144994247
2-[(3R)-3-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]cyclopentyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 88983759

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butan-1-one?
The IUPAC name of 1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butan-1-one (CID 88872747) is 1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butan-1-one.
What is the SMILES notation for 1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butan-1-one?
The canonical SMILES for 1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butan-1-one is O=C(CCCC1CCN(c2ccc(C(F)(F)F)cc2)CC1)N1CCC(Nc2ccc(N(O)O)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butan-1-one?
The InChIKey is GIVGMNLAOHCXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F6N4O3/c29-27(30,31)20-4-7-23(8-5-20)36-14-10-19(11-15-36)2-1-3-26(39)37-16-12-21(13-17-37)35-22-6-9-25(38(40)41)24(18-22)28(32,33)34/h4-9,18-19,21,35,40-41H,1-3,10-17H2.
What are the key properties of 1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butan-1-one?
1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butan-1-one has a molecular weight of 588.59 g/mol, XLogP of 6.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butan-1-one is sourced from PubChem (CID 88872747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).