N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide

C19H21F3N4O — CID 111093341

IUPACN'-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
SMILESN/C(=N\Cc1cccc(OC(F)F)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21F3N4O/c20-15-4-6-16(7-5-15)25-8-10-26(11-9-25)19(23)24-13-14-2-1-3-17(12-14)27-18(21)22/h1-7,12,18H,8-11,13H2,(H2,23,24)
InChIKeySXZVSEFNNKFXQS-UHFFFAOYSA-N
MW378.40 g/mol
LogP3.06
Rot. Bonds5

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

N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide (PubChem CID 111093341) has the molecular formula C19H21F3N4O and a molecular weight of 378.40 g/mol. Its IUPAC name is N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
PubChem CID111093341
Molecular FormulaC19H21F3N4O
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC NameN'-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
SMILESN/C(=N\Cc1cccc(OC(F)F)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21F3N4O/c20-15-4-6-16(7-5-15)25-8-10-26(11-9-25)19(23)24-13-14-2-1-3-17(12-14)27-18(21)22/h1-7,12,18H,8-11,13H2,(H2,23,24)
InChIKeySXZVSEFNNKFXQS-UHFFFAOYSA-N
XLogP3.06
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
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-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111026410
N'-[[3-(difluoromethoxy)phenyl]methyl]piperidine-1-carboximidamide
CID 111093347
N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111093343
4-(4-fluorophenyl)-N'-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide
CID 120728079
4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111030255
N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076685
4-(4-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111042071
4-(4-fluorophenyl)-N'-[3-(3-methoxyphenyl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111099363
N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111046891
4-(4-fluorophenyl)-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111052092
4-(4-fluorophenyl)-N'-[[4-(2-methoxyethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111061352
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 7259287

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide (CID 111093341) is N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide is N/C(=N\Cc1cccc(OC(F)F)c1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide?
The InChIKey is SXZVSEFNNKFXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O/c20-15-4-6-16(7-5-15)25-8-10-26(11-9-25)19(23)24-13-14-2-1-3-17(12-14)27-18(21)22/h1-7,12,18H,8-11,13H2,(H2,23,24).
What are the key properties of N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide?
N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide has a molecular weight of 378.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111093341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).