N'-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide;N'-[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide

C45H48F2N8O2 — CID 70082607

IUPACN'-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide;N'-[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide
SMILESN/C(=N\Cc1cc(Cc2ccc(-c3ccccc3)c(F)c2)no1)N1CCCCC1.NC(=Nc1cc(Cc2ccc(-c3ccccc3)c(F)c2)no1)N1CCCCC1
InChIInChI=1S/C23H25FN4O.C22H23FN4O/c24-22-14-17(9-10-21(22)18-7-3-1-4-8-18)13-19-15-20(29-27-19)16-26-23(25)28-11-5-2-6-12-28;23-20-14-16(9-10-19(20)17-7-3-1-4-8-17)13-18-15-21(28-26-18)25-22(24)27-11-5-2-6-12-27/h1,3-4,7-10,14-15H,2,5-6,11-13,16H2,(H2,25,26);1,3-4,7-10,14-15H,2,5-6,11-13H2,(H2,24,25)
InChIKeyXSXKYILUPBURRS-UHFFFAOYSA-N
MW770.93 g/mol
LogP8.88
Rot. Bonds9

About N'-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide;N'-[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide

N'-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide;N'-[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide (PubChem CID 70082607) has the molecular formula C45H48F2N8O2 and a molecular weight of 770.93 g/mol. Its IUPAC name is N'-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide;N'-[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide;N'-[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide
PubChem CID70082607
Molecular FormulaC45H48F2N8O2
Molecular Weight770.93 g/mol
Exact Mass770.39
IUPAC NameN'-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide;N'-[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide
SMILESN/C(=N\Cc1cc(Cc2ccc(-c3ccccc3)c(F)c2)no1)N1CCCCC1.NC(=Nc1cc(Cc2ccc(-c3ccccc3)c(F)c2)no1)N1CCCCC1
InChIInChI=1S/C23H25FN4O.C22H23FN4O/c24-22-14-17(9-10-21(22)18-7-3-1-4-8-18)13-19-15-20(29-27-19)16-26-23(25)28-11-5-2-6-12-28;23-20-14-16(9-10-19(20)17-7-3-1-4-8-17)13-18-15-21(28-26-18)25-22(24)27-11-5-2-6-12-27/h1,3-4,7-10,14-15H,2,5-6,11-13,16H2,(H2,25,26);1,3-4,7-10,14-15H,2,5-6,11-13H2,(H2,24,25)
InChIKeyXSXKYILUPBURRS-UHFFFAOYSA-N
XLogP8.88
TPSA135.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.93
LogP ≤ 58.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide;N'-[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide with MolForge

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Related Compounds

Rimacalib
CID 9800765
SMP 114; N-[3-[(1S)-1-(2-Fluoro[1,1'-biphenyl]-4-yl)ethyl]-5-isoxazolyl]-4-morpholinecarboximidamide
CID 40486337
CID 10157465
CID 10157465
N'-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]piperidine-1-carboximidamide
CID 18693346
1-[N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]piperidine-4-carboxamide
CID 18693363
N-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1,1-bis(4-methylpiperazin-1-yl)methanimine
CID 18693383
N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperazin-1-yl)methanimine
CID 18693432
1,1-Diethyl-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]guanidine
CID 18693471
N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,1-di(piperidin-1-yl)methanimine
CID 18693489
1-[N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]piperidine-3-carboxamide
CID 18693523
N'-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-4-hydroxypiperidine-1-carboximidamide
CID 18693528
1,1-Diethyl-2-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]guanidine
CID 18693583

Frequently Asked Questions

What is the IUPAC name of N'-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide;N'-[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide?
The IUPAC name of N'-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide;N'-[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide (CID 70082607) is N'-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide;N'-[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide.
What is the SMILES notation for N'-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide;N'-[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide?
The canonical SMILES for N'-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide;N'-[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide is N/C(=N\Cc1cc(Cc2ccc(-c3ccccc3)c(F)c2)no1)N1CCCCC1.NC(=Nc1cc(Cc2ccc(-c3ccccc3)c(F)c2)no1)N1CCCCC1.
What is the InChIKey of N'-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide;N'-[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide?
The InChIKey is XSXKYILUPBURRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O.C22H23FN4O/c24-22-14-17(9-10-21(22)18-7-3-1-4-8-18)13-19-15-20(29-27-19)16-26-23(25)28-11-5-2-6-12-28;23-20-14-16(9-10-19(20)17-7-3-1-4-8-17)13-18-15-21(28-26-18)25-22(24)27-11-5-2-6-12-27/h1,3-4,7-10,14-15H,2,5-6,11-13,16H2,(H2,25,26);1,3-4,7-10,14-15H,2,5-6,11-13H2,(H2,24,25).
What are the key properties of N'-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide;N'-[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide?
N'-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide;N'-[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide has a molecular weight of 770.93 g/mol, XLogP of 8.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide;N'-[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide is sourced from PubChem (CID 70082607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).