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

C24H29FN4O2 — CID 67242872

IUPAC4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-fluorophenyl)piperazine-1-carboximidamide
SMILESN/C(=N\c1ccc(F)cc1)N1CCN(C(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C24H29FN4O2/c25-20-10-12-21(13-11-20)27-23(26)29-16-14-28(15-17-29)22(30)24(31,19-8-4-5-9-19)18-6-2-1-3-7-18/h1-3,6-7,10-13,19,31H,4-5,8-9,14-17H2,(H2,26,27)/t24-/m0/s1
InChIKeyJBNSUGSLINIBDN-DEOSSOPVSA-N
MW424.52 g/mol
LogP2.99
Rot. Bonds4

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

4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-fluorophenyl)piperazine-1-carboximidamide (PubChem CID 67242872) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is 4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-fluorophenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-fluorophenyl)piperazine-1-carboximidamide
PubChem CID67242872
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC Name4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-fluorophenyl)piperazine-1-carboximidamide
SMILESN/C(=N\c1ccc(F)cc1)N1CCN(C(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C24H29FN4O2/c25-20-10-12-21(13-11-20)27-23(26)29-16-14-28(15-17-29)22(30)24(31,19-8-4-5-9-19)18-6-2-1-3-7-18/h1-3,6-7,10-13,19,31H,4-5,8-9,14-17H2,(H2,26,27)/t24-/m0/s1
InChIKeyJBNSUGSLINIBDN-DEOSSOPVSA-N
XLogP2.99
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.99
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'-(4-fluorophenyl)piperazine-1-carboximidamide?
The IUPAC name of 4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-fluorophenyl)piperazine-1-carboximidamide (CID 67242872) is 4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-fluorophenyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-fluorophenyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-fluorophenyl)piperazine-1-carboximidamide is N/C(=N\c1ccc(F)cc1)N1CCN(C(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1.
What is the InChIKey of 4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-fluorophenyl)piperazine-1-carboximidamide?
The InChIKey is JBNSUGSLINIBDN-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H29FN4O2/c25-20-10-12-21(13-11-20)27-23(26)29-16-14-28(15-17-29)22(30)24(31,19-8-4-5-9-19)18-6-2-1-3-7-18/h1-3,6-7,10-13,19,31H,4-5,8-9,14-17H2,(H2,26,27)/t24-/m0/s1.
What are the key properties of 4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-fluorophenyl)piperazine-1-carboximidamide?
4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-fluorophenyl)piperazine-1-carboximidamide has a molecular weight of 424.52 g/mol, XLogP of 2.99, 4 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'-(4-fluorophenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 67242872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).