N'-[1-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperidin-4-yl]-2-(2,5-difluorophenyl)ethanimidamide

C26H31F2N3O2 — CID 67408083

IUPACN'-[1-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperidin-4-yl]-2-(2,5-difluorophenyl)ethanimidamide
SMILESN/C(Cc1cc(F)ccc1F)=N\C1CCN(C(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C26H31F2N3O2/c27-21-10-11-23(28)18(16-21)17-24(29)30-22-12-14-31(15-13-22)25(32)26(33,20-8-4-5-9-20)19-6-2-1-3-7-19/h1-3,6-7,10-11,16,20,22,33H,4-5,8-9,12-15,17H2,(H2,29,30)/t26-/m0/s1
InChIKeyUIYUUSFFPWQQJU-SANMLTNESA-N
MW455.55 g/mol
LogP3.93
Rot. Bonds6

About N'-[1-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperidin-4-yl]-2-(2,5-difluorophenyl)ethanimidamide

N'-[1-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperidin-4-yl]-2-(2,5-difluorophenyl)ethanimidamide (PubChem CID 67408083) has the molecular formula C26H31F2N3O2 and a molecular weight of 455.55 g/mol. Its IUPAC name is N'-[1-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperidin-4-yl]-2-(2,5-difluorophenyl)ethanimidamide.

Molecular Properties

Compound NameN'-[1-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperidin-4-yl]-2-(2,5-difluorophenyl)ethanimidamide
PubChem CID67408083
Molecular FormulaC26H31F2N3O2
Molecular Weight455.55 g/mol
Exact Mass455.24
IUPAC NameN'-[1-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperidin-4-yl]-2-(2,5-difluorophenyl)ethanimidamide
SMILESN/C(Cc1cc(F)ccc1F)=N\C1CCN(C(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C26H31F2N3O2/c27-21-10-11-23(28)18(16-21)17-24(29)30-22-12-14-31(15-13-22)25(32)26(33,20-8-4-5-9-20)19-6-2-1-3-7-19/h1-3,6-7,10-11,16,20,22,33H,4-5,8-9,12-15,17H2,(H2,29,30)/t26-/m0/s1
InChIKeyUIYUUSFFPWQQJU-SANMLTNESA-N
XLogP3.93
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 53.93
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 N'-[1-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperidin-4-yl]-2-(2,5-difluorophenyl)ethanimidamide?
The IUPAC name of N'-[1-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperidin-4-yl]-2-(2,5-difluorophenyl)ethanimidamide (CID 67408083) is N'-[1-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperidin-4-yl]-2-(2,5-difluorophenyl)ethanimidamide.
What is the SMILES notation for N'-[1-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperidin-4-yl]-2-(2,5-difluorophenyl)ethanimidamide?
The canonical SMILES for N'-[1-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperidin-4-yl]-2-(2,5-difluorophenyl)ethanimidamide is N/C(Cc1cc(F)ccc1F)=N\C1CCN(C(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1.
What is the InChIKey of N'-[1-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperidin-4-yl]-2-(2,5-difluorophenyl)ethanimidamide?
The InChIKey is UIYUUSFFPWQQJU-SANMLTNESA-N. The full InChI is InChI=1S/C26H31F2N3O2/c27-21-10-11-23(28)18(16-21)17-24(29)30-22-12-14-31(15-13-22)25(32)26(33,20-8-4-5-9-20)19-6-2-1-3-7-19/h1-3,6-7,10-11,16,20,22,33H,4-5,8-9,12-15,17H2,(H2,29,30)/t26-/m0/s1.
What are the key properties of N'-[1-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperidin-4-yl]-2-(2,5-difluorophenyl)ethanimidamide?
N'-[1-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperidin-4-yl]-2-(2,5-difluorophenyl)ethanimidamide has a molecular weight of 455.55 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperidin-4-yl]-2-(2,5-difluorophenyl)ethanimidamide is sourced from PubChem (CID 67408083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).