N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide

C23H29F2N5O — CID 111068443

IUPACN'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
SMILESN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H29F2N5O/c24-18-2-4-19(5-3-18)28-11-13-30(14-12-28)23(26)27-16-17-1-6-22(21(25)15-17)29-9-7-20(31)8-10-29/h1-6,15,20,31H,7-14,16H2,(H2,26,27)
InChIKeyHMLFEZDQHSEZRQ-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.56
Rot. Bonds4

About N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide

N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide (PubChem CID 111068443) has the molecular formula C23H29F2N5O and a molecular weight of 429.52 g/mol. Its IUPAC name is N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
PubChem CID111068443
Molecular FormulaC23H29F2N5O
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC NameN'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
SMILESN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H29F2N5O/c24-18-2-4-19(5-3-18)28-11-13-30(14-12-28)23(26)27-16-17-1-6-22(21(25)15-17)29-9-7-20(31)8-10-29/h1-6,15,20,31H,7-14,16H2,(H2,26,27)
InChIKeyHMLFEZDQHSEZRQ-UHFFFAOYSA-N
XLogP2.56
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.56
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

N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111068448
4-(4-chlorophenyl)-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111068344
4-(4-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111042071
4-(4-fluorophenyl)-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111052092
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111086665
N'-[[4-(dimethylamino)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111033194
4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111030255
3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307665
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide
CID 111025571
N'-[[4-(ethoxymethyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111054161
4-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111026410
N'-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111049618

Frequently Asked Questions

What is the IUPAC name of N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide (CID 111068443) is N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide is N/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide?
The InChIKey is HMLFEZDQHSEZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N5O/c24-18-2-4-19(5-3-18)28-11-13-30(14-12-28)23(26)27-16-17-1-6-22(21(25)15-17)29-9-7-20(31)8-10-29/h1-6,15,20,31H,7-14,16H2,(H2,26,27).
What are the key properties of N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide?
N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide has a molecular weight of 429.52 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111068443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).