4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-[(3-fluorophenyl)methyl]piperazine-1-carboximidamide

C25H31FN4O2 — CID 67243226

IUPAC4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-[(3-fluorophenyl)methyl]piperazine-1-carboximidamide
SMILESN/C(=N\Cc1cccc(F)c1)N1CCN(C(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C25H31FN4O2/c26-22-12-6-7-19(17-22)18-28-24(27)30-15-13-29(14-16-30)23(31)25(32,21-10-4-5-11-21)20-8-2-1-3-9-20/h1-3,6-9,12,17,21,32H,4-5,10-11,13-16,18H2,(H2,27,28)/t25-/m0/s1
InChIKeyVROWFAULMWBQKB-VWLOTQADSA-N
MW438.55 g/mol
LogP2.86
Rot. Bonds5

About 4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-[(3-fluorophenyl)methyl]piperazine-1-carboximidamide

4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-[(3-fluorophenyl)methyl]piperazine-1-carboximidamide (PubChem CID 67243226) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is 4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-[(3-fluorophenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-[(3-fluorophenyl)methyl]piperazine-1-carboximidamide
PubChem CID67243226
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Name4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-[(3-fluorophenyl)methyl]piperazine-1-carboximidamide
SMILESN/C(=N\Cc1cccc(F)c1)N1CCN(C(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C25H31FN4O2/c26-22-12-6-7-19(17-22)18-28-24(27)30-15-13-29(14-16-30)23(31)25(32,21-10-4-5-11-21)20-8-2-1-3-9-20/h1-3,6-9,12,17,21,32H,4-5,10-11,13-16,18H2,(H2,27,28)/t25-/m0/s1
InChIKeyVROWFAULMWBQKB-VWLOTQADSA-N
XLogP2.86
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-[(3-fluorophenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-[(3-fluorophenyl)methyl]piperazine-1-carboximidamide (CID 67243226) is 4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-[(3-fluorophenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-[(3-fluorophenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-[(3-fluorophenyl)methyl]piperazine-1-carboximidamide is N/C(=N\Cc1cccc(F)c1)N1CCN(C(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1.
What is the InChIKey of 4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-[(3-fluorophenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is VROWFAULMWBQKB-VWLOTQADSA-N. The full InChI is InChI=1S/C25H31FN4O2/c26-22-12-6-7-19(17-22)18-28-24(27)30-15-13-29(14-16-30)23(31)25(32,21-10-4-5-11-21)20-8-2-1-3-9-20/h1-3,6-9,12,17,21,32H,4-5,10-11,13-16,18H2,(H2,27,28)/t25-/m0/s1.
What are the key properties of 4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-[(3-fluorophenyl)methyl]piperazine-1-carboximidamide?
4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-[(3-fluorophenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 438.55 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-[(3-fluorophenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 67243226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).