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

C26H35F3N4O7 — CID 87348387

IUPAC[(1S,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESC[C@]1(OC(=O)N2CCCC2)CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H34N4O5.C2HF3O2/c1-24(33-23(31)28-11-5-6-12-28)10-9-19(20(17-24)21(29)25-32)22(30)27-15-13-26(14-16-27)18-7-3-2-4-8-18;3-2(4,5)1(6)7/h2-4,7-8,19-20,32H,5-6,9-17H2,1H3,(H,25,29);(H,6,7)/t19-,20-,24-;/m0./s1
InChIKeyIGPBYSHYSLILFF-GWCCHDLDSA-N
MW572.58 g/mol
LogP2.88
Rot. Bonds4

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

[(1S,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 87348387) has the molecular formula C26H35F3N4O7 and a molecular weight of 572.58 g/mol. Its IUPAC name is [(1S,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1S,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID87348387
Molecular FormulaC26H35F3N4O7
Molecular Weight572.58 g/mol
Exact Mass572.25
IUPAC Name[(1S,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESC[C@]1(OC(=O)N2CCCC2)CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H34N4O5.C2HF3O2/c1-24(33-23(31)28-11-5-6-12-28)10-9-19(20(17-24)21(29)25-32)22(30)27-15-13-26(14-16-27)18-7-3-2-4-8-18;3-2(4,5)1(6)7/h2-4,7-8,19-20,32H,5-6,9-17H2,1H3,(H,25,29);(H,6,7)/t19-,20-,24-;/m0./s1
InChIKeyIGPBYSHYSLILFF-GWCCHDLDSA-N
XLogP2.88
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.58
LogP ≤ 52.88
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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Related Compounds

(6S,7S)-N-hydroxy-6-(4-phenylpiperazine-1-carbonyl)spiro[2.5]octane-7-carboxamide
CID 44583623
[(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] pyrrolidine-1-carboxylate
CID 87872042
(1S,2S,5S)-N,5-dihydroxy-2-(4-phenylpiperazine-1-carbonyl)-5-prop-2-enylcyclohexane-1-carboxamide
CID 87348158
[[(1S,2S,5R)-5-ethyl-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino] 2,2,2-trifluoroacetate
CID 87349237
methyl 4-[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]oxypiperidine-1-carboxylate
CID 87348641
N-hydroxy-6-[4-(3-methylphenyl)piperazine-1-carbonyl]spiro[2.5]octane-7-carboxamide
CID 87234468
(2S,3S)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide
CID 141117001
(2S,3S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid
CID 87530277
[(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate
CID 87348490
(2R)-2-[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 87348583
(2S,3S,5S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(piperidine-1-carbonyloxy)piperidine-1-carboxylic acid
CID 87530082
methyl 5-hydroxy-5-phenyl-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylate
CID 77263105

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1S,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 87348387) is [(1S,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1S,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1S,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid is C[C@]1(OC(=O)N2CCCC2)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 [(1S,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is IGPBYSHYSLILFF-GWCCHDLDSA-N. The full InChI is InChI=1S/C24H34N4O5.C2HF3O2/c1-24(33-23(31)28-11-5-6-12-28)10-9-19(20(17-24)21(29)25-32)22(30)27-15-13-26(14-16-27)18-7-3-2-4-8-18;3-2(4,5)1(6)7/h2-4,7-8,19-20,32H,5-6,9-17H2,1H3,(H,25,29);(H,6,7)/t19-,20-,24-;/m0./s1.
What are the key properties of [(1S,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
[(1S,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 572.58 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87348387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).