[(1R,3S,4S)-1-butyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate

C24H32F3N3O5 — CID 87348881

IUPAC[(1R,3S,4S)-1-butyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate
SMILESCCCC[C@@]1(OC(=O)C(F)(F)F)CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C24H32F3N3O5/c1-2-3-10-23(35-22(33)24(25,26)27)11-9-18(19(16-23)20(31)28-34)21(32)30-14-12-29(13-15-30)17-7-5-4-6-8-17/h4-8,18-19,34H,2-3,9-16H2,1H3,(H,28,31)/t18-,19-,23+/m0/s1
InChIKeyJKCJULUUUISNMF-SFYKDHMMSA-N
MW499.53 g/mol
LogP3.29
Rot. Bonds7

About [(1R,3S,4S)-1-butyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate

[(1R,3S,4S)-1-butyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 87348881) has the molecular formula C24H32F3N3O5 and a molecular weight of 499.53 g/mol. Its IUPAC name is [(1R,3S,4S)-1-butyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,3S,4S)-1-butyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate
PubChem CID87348881
Molecular FormulaC24H32F3N3O5
Molecular Weight499.53 g/mol
Exact Mass499.23
IUPAC Name[(1R,3S,4S)-1-butyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate
SMILESCCCC[C@@]1(OC(=O)C(F)(F)F)CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C24H32F3N3O5/c1-2-3-10-23(35-22(33)24(25,26)27)11-9-18(19(16-23)20(31)28-34)21(32)30-14-12-29(13-15-30)17-7-5-4-6-8-17/h4-8,18-19,34H,2-3,9-16H2,1H3,(H,28,31)/t18-,19-,23+/m0/s1
InChIKeyJKCJULUUUISNMF-SFYKDHMMSA-N
XLogP3.29
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 [(1R,3S,4S)-1-butyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R,3S,4S)-1-butyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate (CID 87348881) is [(1R,3S,4S)-1-butyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,3S,4S)-1-butyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,3S,4S)-1-butyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate is CCCC[C@@]1(OC(=O)C(F)(F)F)CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C1.
What is the InChIKey of [(1R,3S,4S)-1-butyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate?
The InChIKey is JKCJULUUUISNMF-SFYKDHMMSA-N. The full InChI is InChI=1S/C24H32F3N3O5/c1-2-3-10-23(35-22(33)24(25,26)27)11-9-18(19(16-23)20(31)28-34)21(32)30-14-12-29(13-15-30)17-7-5-4-6-8-17/h4-8,18-19,34H,2-3,9-16H2,1H3,(H,28,31)/t18-,19-,23+/m0/s1.
What are the key properties of [(1R,3S,4S)-1-butyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate?
[(1R,3S,4S)-1-butyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 499.53 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S)-1-butyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87348881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).