N'-[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2,2,2-trifluoroethanimidamide

C26H25F3N4O — CID 122434974

IUPACN'-[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2,2,2-trifluoroethanimidamide
SMILESN/C(=N\c1cccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1)C(F)(F)F
InChIInChI=1S/C26H25F3N4O/c27-26(28,29)25(30)31-22-13-7-12-21(18-22)24(34)33-16-14-32(15-17-33)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,18,23H,14-17H2,(H2,30,31)
InChIKeyNLYUOQPVCVAOPJ-UHFFFAOYSA-N
MW466.51 g/mol
LogP4.78
Rot. Bonds5

About N'-[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2,2,2-trifluoroethanimidamide

N'-[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2,2,2-trifluoroethanimidamide (PubChem CID 122434974) has the molecular formula C26H25F3N4O and a molecular weight of 466.51 g/mol. Its IUPAC name is N'-[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2,2,2-trifluoroethanimidamide.

Molecular Properties

Compound NameN'-[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2,2,2-trifluoroethanimidamide
PubChem CID122434974
Molecular FormulaC26H25F3N4O
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC NameN'-[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2,2,2-trifluoroethanimidamide
SMILESN/C(=N\c1cccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1)C(F)(F)F
InChIInChI=1S/C26H25F3N4O/c27-26(28,29)25(30)31-22-13-7-12-21(18-22)24(34)33-16-14-32(15-17-33)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,18,23H,14-17H2,(H2,30,31)
InChIKeyNLYUOQPVCVAOPJ-UHFFFAOYSA-N
XLogP4.78
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.78
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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Frequently Asked Questions

What is the IUPAC name of N'-[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2,2,2-trifluoroethanimidamide?
The IUPAC name of N'-[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2,2,2-trifluoroethanimidamide (CID 122434974) is N'-[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2,2,2-trifluoroethanimidamide.
What is the SMILES notation for N'-[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2,2,2-trifluoroethanimidamide?
The canonical SMILES for N'-[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2,2,2-trifluoroethanimidamide is N/C(=N\c1cccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1)C(F)(F)F.
What is the InChIKey of N'-[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2,2,2-trifluoroethanimidamide?
The InChIKey is NLYUOQPVCVAOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O/c27-26(28,29)25(30)31-22-13-7-12-21(18-22)24(34)33-16-14-32(15-17-33)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,18,23H,14-17H2,(H2,30,31).
What are the key properties of N'-[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2,2,2-trifluoroethanimidamide?
N'-[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2,2,2-trifluoroethanimidamide has a molecular weight of 466.51 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2,2,2-trifluoroethanimidamide is sourced from PubChem (CID 122434974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).