1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propan-1-one

C29H40F3N5O4 — CID 88872857

IUPAC1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propan-1-one
SMILESCC(C)COc1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc(N(O)O)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C29H40F3N5O4/c1-21(2)20-41-25-6-4-24(5-7-25)35-17-15-34(16-18-35)12-11-28(38)36-13-9-22(10-14-36)33-23-3-8-27(37(39)40)26(19-23)29(30,31)32/h3-8,19,21-22,33,39-40H,9-18,20H2,1-2H3
InChIKeyILSSIBHOMLPNBE-UHFFFAOYSA-N
MW579.66 g/mol
LogP4.94
Rot. Bonds10

About 1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propan-1-one

1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 88872857) has the molecular formula C29H40F3N5O4 and a molecular weight of 579.66 g/mol. Its IUPAC name is 1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propan-1-one
PubChem CID88872857
Molecular FormulaC29H40F3N5O4
Molecular Weight579.66 g/mol
Exact Mass579.30
IUPAC Name1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propan-1-one
SMILESCC(C)COc1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc(N(O)O)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C29H40F3N5O4/c1-21(2)20-41-25-6-4-24(5-7-25)35-17-15-34(16-18-35)12-11-28(38)36-13-9-22(10-14-36)33-23-3-8-27(37(39)40)26(19-23)29(30,31)32/h3-8,19,21-22,33,39-40H,9-18,20H2,1-2H3
InChIKeyILSSIBHOMLPNBE-UHFFFAOYSA-N
XLogP4.94
TPSA91.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.66
LogP ≤ 54.94
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 1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propan-1-one (CID 88872857) is 1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propan-1-one is CC(C)COc1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc(N(O)O)c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is ILSSIBHOMLPNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F3N5O4/c1-21(2)20-41-25-6-4-24(5-7-25)35-17-15-34(16-18-35)12-11-28(38)36-13-9-22(10-14-36)33-23-3-8-27(37(39)40)26(19-23)29(30,31)32/h3-8,19,21-22,33,39-40H,9-18,20H2,1-2H3.
What are the key properties of 1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propan-1-one?
1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 579.66 g/mol, XLogP of 4.94, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 88872857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).