[[(1S,2S,5R)-5-ethyl-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino] 2,2,2-trifluoroacetate

C22H28F3N3O5 — CID 87349237

IUPAC[[(1S,2S,5R)-5-ethyl-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino] 2,2,2-trifluoroacetate
SMILESCC[C@@]1(O)CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NOC(=O)C(F)(F)F)C1
InChIInChI=1S/C22H28F3N3O5/c1-2-21(32)9-8-16(17(14-21)18(29)26-33-20(31)22(23,24)25)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
InChIKeyCWUYKWDFECWZCL-XGHQBKJUSA-N
MW471.48 g/mol
LogP2.03
Rot. Bonds4

About [[(1S,2S,5R)-5-ethyl-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino] 2,2,2-trifluoroacetate

[[(1S,2S,5R)-5-ethyl-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino] 2,2,2-trifluoroacetate (PubChem CID 87349237) has the molecular formula C22H28F3N3O5 and a molecular weight of 471.48 g/mol. Its IUPAC name is [[(1S,2S,5R)-5-ethyl-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[(1S,2S,5R)-5-ethyl-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino] 2,2,2-trifluoroacetate
PubChem CID87349237
Molecular FormulaC22H28F3N3O5
Molecular Weight471.48 g/mol
Exact Mass471.20
IUPAC Name[[(1S,2S,5R)-5-ethyl-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino] 2,2,2-trifluoroacetate
SMILESCC[C@@]1(O)CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NOC(=O)C(F)(F)F)C1
InChIInChI=1S/C22H28F3N3O5/c1-2-21(32)9-8-16(17(14-21)18(29)26-33-20(31)22(23,24)25)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
InChIKeyCWUYKWDFECWZCL-XGHQBKJUSA-N
XLogP2.03
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,5S)-N,5-dihydroxy-2-(4-phenylpiperazine-1-carbonyl)-5-prop-2-enylcyclohexane-1-carboxamide
CID 87348158
[(1S,3S,4S)-3-(hydroxycarbamoyl)-1-methyl-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 87348387
(6S,7S)-N-hydroxy-6-(4-phenylpiperazine-1-carbonyl)spiro[2.5]octane-7-carboxamide
CID 44583623
methyl 5-hydroxy-5-phenyl-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylate
CID 77263105
2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 2933500
N-hydroxy-6-[4-(3-methylphenyl)piperazine-1-carbonyl]spiro[2.5]octane-7-carboxamide
CID 87234468
(2-aminocyclohexyl)-(4-phenylpiperazin-1-yl)methanone
CID 64818303
(2-hydroxycyclopentyl)-(4-phenylpiperazin-1-yl)methanone
CID 110013572
[(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]-[1-(hydroxymethyl)cyclopentyl]carbamic acid
CID 87872067
[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]-[1-(hydroxymethyl)cyclopentyl]carbamic acid
CID 87349007
[(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate
CID 87348490
2-(1-hydroxycyclopentyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 111430178

Frequently Asked Questions

What is the IUPAC name of [[(1S,2S,5R)-5-ethyl-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[(1S,2S,5R)-5-ethyl-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino] 2,2,2-trifluoroacetate (CID 87349237) is [[(1S,2S,5R)-5-ethyl-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[(1S,2S,5R)-5-ethyl-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[(1S,2S,5R)-5-ethyl-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino] 2,2,2-trifluoroacetate is CC[C@@]1(O)CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NOC(=O)C(F)(F)F)C1.
What is the InChIKey of [[(1S,2S,5R)-5-ethyl-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is CWUYKWDFECWZCL-XGHQBKJUSA-N. The full InChI is InChI=1S/C22H28F3N3O5/c1-2-21(32)9-8-16(17(14-21)18(29)26-33-20(31)22(23,24)25)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 [[(1S,2S,5R)-5-ethyl-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino] 2,2,2-trifluoroacetate?
[[(1S,2S,5R)-5-ethyl-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 471.48 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S,2S,5R)-5-ethyl-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87349237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).