[(1R,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] azetidine-1-carboxylate;2,2,2-trifluoroacetic acid

C25H33F3N4O7 — CID 87348772

IUPAC[(1R,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] azetidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESC[C@@]1(OC(=O)N2CCC2)CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32N4O5.C2HF3O2/c1-23(32-22(30)27-10-5-11-27)9-8-18(19(16-23)20(28)24-31)21(29)26-14-12-25(13-15-26)17-6-3-2-4-7-17;3-2(4,5)1(6)7/h2-4,6-7,18-19,31H,5,8-16H2,1H3,(H,24,28);(H,6,7)/t18-,19-,23+;/m0./s1
InChIKeyANRYBAAPZSAHQH-IUFMKLONSA-N
MW558.55 g/mol
LogP2.49
Rot. Bonds4

About [(1R,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] azetidine-1-carboxylate;2,2,2-trifluoroacetic acid

[(1R,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] azetidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 87348772) has the molecular formula C25H33F3N4O7 and a molecular weight of 558.55 g/mol. Its IUPAC name is [(1R,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] azetidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1R,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] azetidine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID87348772
Molecular FormulaC25H33F3N4O7
Molecular Weight558.55 g/mol
Exact Mass558.23
IUPAC Name[(1R,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] azetidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESC[C@@]1(OC(=O)N2CCC2)CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32N4O5.C2HF3O2/c1-23(32-22(30)27-10-5-11-27)9-8-18(19(16-23)20(28)24-31)21(29)26-14-12-25(13-15-26)17-6-3-2-4-7-17;3-2(4,5)1(6)7/h2-4,6-7,18-19,31H,5,8-16H2,1H3,(H,24,28);(H,6,7)/t18-,19-,23+;/m0./s1
InChIKeyANRYBAAPZSAHQH-IUFMKLONSA-N
XLogP2.49
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.55
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] azetidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1R,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] azetidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 87348772) is [(1R,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] azetidine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1R,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] azetidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1R,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] azetidine-1-carboxylate;2,2,2-trifluoroacetic acid is C[C@@]1(OC(=O)N2CCC2)CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(1R,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] azetidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is ANRYBAAPZSAHQH-IUFMKLONSA-N. The full InChI is InChI=1S/C23H32N4O5.C2HF3O2/c1-23(32-22(30)27-10-5-11-27)9-8-18(19(16-23)20(28)24-31)21(29)26-14-12-25(13-15-26)17-6-3-2-4-7-17;3-2(4,5)1(6)7/h2-4,6-7,18-19,31H,5,8-16H2,1H3,(H,24,28);(H,6,7)/t18-,19-,23+;/m0./s1.
What are the key properties of [(1R,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] azetidine-1-carboxylate;2,2,2-trifluoroacetic acid?
[(1R,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] azetidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 558.55 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] azetidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87348772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).