4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboximidamide

C26H31F3N4O3 — CID 25221644

IUPAC4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboximidamide
SMILESN/C(=N\Cc1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)C(O)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C26H31F3N4O3/c27-26(28,29)36-22-12-10-19(11-13-22)18-31-24(30)33-16-14-32(15-17-33)23(34)25(35,21-8-4-5-9-21)20-6-2-1-3-7-20/h1-3,6-7,10-13,21,35H,4-5,8-9,14-18H2,(H2,30,31)
InChIKeyWEMQIHCUJXQKTM-UHFFFAOYSA-N
MW504.55 g/mol
LogP3.62
Rot. Bonds6

About 4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboximidamide

4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboximidamide (PubChem CID 25221644) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is 4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboximidamide
PubChem CID25221644
Molecular FormulaC26H31F3N4O3
Molecular Weight504.55 g/mol
Exact Mass504.23
IUPAC Name4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboximidamide
SMILESN/C(=N\Cc1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)C(O)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C26H31F3N4O3/c27-26(28,29)36-22-12-10-19(11-13-22)18-31-24(30)33-16-14-32(15-17-33)23(34)25(35,21-8-4-5-9-21)20-6-2-1-3-7-20/h1-3,6-7,10-13,21,35H,4-5,8-9,14-18H2,(H2,30,31)
InChIKeyWEMQIHCUJXQKTM-UHFFFAOYSA-N
XLogP3.62
TPSA91.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzamide
CID 67242446
methyl 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzoate
CID 67243984
4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[(3,4-difluorophenyl)methyl]piperazine-1-carboximidamide
CID 25221075
4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-[(3-fluorophenyl)methyl]piperazine-1-carboximidamide
CID 67243226
4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(furan-3-ylmethyl)piperazine-1-carboximidamide
CID 67242978
N'-(cycloheptylmethyl)-4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperazine-1-carboximidamide
CID 25221415
[1-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidin-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 25222214
4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 67243344
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
N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 71513643
N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 78093565

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboximidamide (CID 25221644) is 4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboximidamide is N/C(=N\Cc1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)C(O)(c2ccccc2)C2CCCC2)CC1.
What is the InChIKey of 4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboximidamide?
The InChIKey is WEMQIHCUJXQKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c27-26(28,29)36-22-12-10-19(11-13-22)18-31-24(30)33-16-14-32(15-17-33)23(34)25(35,21-8-4-5-9-21)20-6-2-1-3-7-20/h1-3,6-7,10-13,21,35H,4-5,8-9,14-18H2,(H2,30,31).
What are the key properties of 4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboximidamide?
4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboximidamide has a molecular weight of 504.55 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 25221644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).