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

C22H28F3N3O5 — CID 87349233

IUPAC[(1R,3S,4S)-1-ethyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate
SMILESCC[C@@]1(OC(=O)C(F)(F)F)CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C22H28F3N3O5/c1-2-21(33-20(31)22(23,24)25)9-8-16(17(14-21)18(29)26-32)19(30)28-12-10-27(11-13-28)15-6-4-3-5-7-15/h3-7,16-17,32H,2,8-14H2,1H3,(H,26,29)/t16-,17-,21+/m0/s1
InChIKeyIPAJDUHWPNTVOU-XGHQBKJUSA-N
MW471.48 g/mol
LogP2.51
Rot. Bonds5

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

[(1R,3S,4S)-1-ethyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 87349233) has the molecular formula C22H28F3N3O5 and a molecular weight of 471.48 g/mol. Its IUPAC name is [(1R,3S,4S)-1-ethyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,3S,4S)-1-ethyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate
PubChem CID87349233
Molecular FormulaC22H28F3N3O5
Molecular Weight471.48 g/mol
Exact Mass471.20
IUPAC Name[(1R,3S,4S)-1-ethyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate
SMILESCC[C@@]1(OC(=O)C(F)(F)F)CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C22H28F3N3O5/c1-2-21(33-20(31)22(23,24)25)9-8-16(17(14-21)18(29)26-32)19(30)28-12-10-27(11-13-28)15-6-4-3-5-7-15/h3-7,16-17,32H,2,8-14H2,1H3,(H,26,29)/t16-,17-,21+/m0/s1
InChIKeyIPAJDUHWPNTVOU-XGHQBKJUSA-N
XLogP2.51
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 52.51
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-ethyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R,3S,4S)-1-ethyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate (CID 87349233) is [(1R,3S,4S)-1-ethyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,3S,4S)-1-ethyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,3S,4S)-1-ethyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate is CC[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-ethyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate?
The InChIKey is IPAJDUHWPNTVOU-XGHQBKJUSA-N. The full InChI is InChI=1S/C22H28F3N3O5/c1-2-21(33-20(31)22(23,24)25)9-8-16(17(14-21)18(29)26-32)19(30)28-12-10-27(11-13-28)15-6-4-3-5-7-15/h3-7,16-17,32H,2,8-14H2,1H3,(H,26,29)/t16-,17-,21+/m0/s1.
What are the key properties of [(1R,3S,4S)-1-ethyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate?
[(1R,3S,4S)-1-ethyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 471.48 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S)-1-ethyl-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87349233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).