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

C25H30F2N4O2 — CID 25221075

IUPAC4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[(3,4-difluorophenyl)methyl]piperazine-1-carboximidamide
SMILESN/C(=N\Cc1ccc(F)c(F)c1)N1CCN(C(=O)C(O)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C25H30F2N4O2/c26-21-11-10-18(16-22(21)27)17-29-24(28)31-14-12-30(13-15-31)23(32)25(33,20-8-4-5-9-20)19-6-2-1-3-7-19/h1-3,6-7,10-11,16,20,33H,4-5,8-9,12-15,17H2,(H2,28,29)
InChIKeyHSFCFQANEREPMZ-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.00
Rot. Bonds5

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

4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[(3,4-difluorophenyl)methyl]piperazine-1-carboximidamide (PubChem CID 25221075) has the molecular formula C25H30F2N4O2 and a molecular weight of 456.54 g/mol. Its IUPAC name is 4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[(3,4-difluorophenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[(3,4-difluorophenyl)methyl]piperazine-1-carboximidamide
PubChem CID25221075
Molecular FormulaC25H30F2N4O2
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[(3,4-difluorophenyl)methyl]piperazine-1-carboximidamide
SMILESN/C(=N\Cc1ccc(F)c(F)c1)N1CCN(C(=O)C(O)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C25H30F2N4O2/c26-21-11-10-18(16-22(21)27)17-29-24(28)31-14-12-30(13-15-31)23(32)25(33,20-8-4-5-9-20)19-6-2-1-3-7-19/h1-3,6-7,10-11,16,20,33H,4-5,8-9,12-15,17H2,(H2,28,29)
InChIKeyHSFCFQANEREPMZ-UHFFFAOYSA-N
XLogP3.00
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.00
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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Related Compounds

4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-[(3-fluorophenyl)methyl]piperazine-1-carboximidamide
CID 67243226
4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzamide
CID 67242446
4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboximidamide
CID 25221644
4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(furan-3-ylmethyl)piperazine-1-carboximidamide
CID 67242978
methyl 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzoate
CID 67243984
N'-(cycloheptylmethyl)-4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperazine-1-carboximidamide
CID 25221415
4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-(4-fluorophenyl)piperazine-1-carboximidamide
CID 77253443
N'-(3-chlorophenyl)-4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazine-1-carboximidamide
CID 67244482
[1-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidin-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 25222214
[1-[N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 74433292
4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 67243344
2-cyclopentyl-1-[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone
CID 134554332

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[(3,4-difluorophenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[(3,4-difluorophenyl)methyl]piperazine-1-carboximidamide (CID 25221075) is 4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[(3,4-difluorophenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[(3,4-difluorophenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[(3,4-difluorophenyl)methyl]piperazine-1-carboximidamide is N/C(=N\Cc1ccc(F)c(F)c1)N1CCN(C(=O)C(O)(c2ccccc2)C2CCCC2)CC1.
What is the InChIKey of 4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[(3,4-difluorophenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is HSFCFQANEREPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N4O2/c26-21-11-10-18(16-22(21)27)17-29-24(28)31-14-12-30(13-15-31)23(32)25(33,20-8-4-5-9-20)19-6-2-1-3-7-19/h1-3,6-7,10-11,16,20,33H,4-5,8-9,12-15,17H2,(H2,28,29).
What are the key properties of 4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[(3,4-difluorophenyl)methyl]piperazine-1-carboximidamide?
4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[(3,4-difluorophenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 456.54 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[(3,4-difluorophenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 25221075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).