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

C23H30F3N3O5 — CID 87349466

IUPAC[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)-1-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate
SMILESCC(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/C23H30F3N3O5/c1-15(2)22(34-21(32)23(24,25)26)9-8-17(18(14-22)19(30)27-33)20(31)29-12-10-28(11-13-29)16-6-4-3-5-7-16/h3-7,15,17-18,33H,8-14H2,1-2H3,(H,27,30)/t17-,18-,22+/m0/s1
InChIKeyIVWGCRIJPXOMEL-NPPFBWRTSA-N
MW485.50 g/mol
LogP2.76
Rot. Bonds5

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

[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)-1-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 87349466) has the molecular formula C23H30F3N3O5 and a molecular weight of 485.50 g/mol. Its IUPAC name is [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)-1-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)-1-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate
PubChem CID87349466
Molecular FormulaC23H30F3N3O5
Molecular Weight485.50 g/mol
Exact Mass485.21
IUPAC Name[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)-1-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate
SMILESCC(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/C23H30F3N3O5/c1-15(2)22(34-21(32)23(24,25)26)9-8-17(18(14-22)19(30)27-33)20(31)29-12-10-28(11-13-29)16-6-4-3-5-7-16/h3-7,15,17-18,33H,8-14H2,1-2H3,(H,27,30)/t17-,18-,22+/m0/s1
InChIKeyIVWGCRIJPXOMEL-NPPFBWRTSA-N
XLogP2.76
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 52.76
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)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)-1-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)-1-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate (CID 87349466) is [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)-1-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)-1-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)-1-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate is CC(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 [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)-1-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate?
The InChIKey is IVWGCRIJPXOMEL-NPPFBWRTSA-N. The full InChI is InChI=1S/C23H30F3N3O5/c1-15(2)22(34-21(32)23(24,25)26)9-8-17(18(14-22)19(30)27-33)20(31)29-12-10-28(11-13-29)16-6-4-3-5-7-16/h3-7,15,17-18,33H,8-14H2,1-2H3,(H,27,30)/t17-,18-,22+/m0/s1.
What are the key properties of [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)-1-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate?
[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)-1-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 485.50 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)-1-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87349466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).