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

C24H32F3N3O5 — CID 87349006

IUPAC[(1S,3S,4S)-3-(hydroxycarbamoyl)-1-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate
SMILESCC(C)C[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/c1-16(2)14-23(35-22(33)24(25,26)27)9-8-18(19(15-23)20(31)28-34)21(32)30-12-10-29(11-13-30)17-6-4-3-5-7-17/h3-7,16,18-19,34H,8-15H2,1-2H3,(H,28,31)/t18-,19-,23-/m0/s1
InChIKeyYZSHBHVJAPRLQZ-YDHSSHFGSA-N
MW499.53 g/mol
LogP3.15
Rot. Bonds6

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

[(1S,3S,4S)-3-(hydroxycarbamoyl)-1-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 87349006) has the molecular formula C24H32F3N3O5 and a molecular weight of 499.53 g/mol. Its IUPAC name is [(1S,3S,4S)-3-(hydroxycarbamoyl)-1-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S,3S,4S)-3-(hydroxycarbamoyl)-1-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate
PubChem CID87349006
Molecular FormulaC24H32F3N3O5
Molecular Weight499.53 g/mol
Exact Mass499.23
IUPAC Name[(1S,3S,4S)-3-(hydroxycarbamoyl)-1-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate
SMILESCC(C)C[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/c1-16(2)14-23(35-22(33)24(25,26)27)9-8-18(19(15-23)20(31)28-34)21(32)30-12-10-29(11-13-30)17-6-4-3-5-7-17/h3-7,16,18-19,34H,8-15H2,1-2H3,(H,28,31)/t18-,19-,23-/m0/s1
InChIKeyYZSHBHVJAPRLQZ-YDHSSHFGSA-N
XLogP3.15
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 53.15
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 [(1S,3S,4S)-3-(hydroxycarbamoyl)-1-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1S,3S,4S)-3-(hydroxycarbamoyl)-1-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate (CID 87349006) is [(1S,3S,4S)-3-(hydroxycarbamoyl)-1-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S,3S,4S)-3-(hydroxycarbamoyl)-1-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1S,3S,4S)-3-(hydroxycarbamoyl)-1-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate is CC(C)C[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 [(1S,3S,4S)-3-(hydroxycarbamoyl)-1-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate?
The InChIKey is YZSHBHVJAPRLQZ-YDHSSHFGSA-N. The full InChI is InChI=1S/C24H32F3N3O5/c1-16(2)14-23(35-22(33)24(25,26)27)9-8-18(19(15-23)20(31)28-34)21(32)30-12-10-29(11-13-30)17-6-4-3-5-7-17/h3-7,16,18-19,34H,8-15H2,1-2H3,(H,28,31)/t18-,19-,23-/m0/s1.
What are the key properties of [(1S,3S,4S)-3-(hydroxycarbamoyl)-1-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate?
[(1S,3S,4S)-3-(hydroxycarbamoyl)-1-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 499.53 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S)-3-(hydroxycarbamoyl)-1-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87349006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).