N'-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl-aminoamino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide

C22H27F3N6O2 — CID 142468277

IUPACN'-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl-aminoamino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
SMILESCC(=O)N1CCCC(O)(CN(N)/N=C(\N)c2ccccc2Nc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H27F3N6O2/c1-15(32)30-12-4-11-21(33,13-30)14-31(27)29-20(26)18-5-2-3-6-19(18)28-17-9-7-16(8-10-17)22(23,24)25/h2-3,5-10,28,33H,4,11-14,27H2,1H3,(H2,26,29)
InChIKeyXAUOMVBVODYNHS-UHFFFAOYSA-N
MW464.49 g/mol
LogP2.62
Rot. Bonds6

About N'-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl-aminoamino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide

N'-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl-aminoamino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide (PubChem CID 142468277) has the molecular formula C22H27F3N6O2 and a molecular weight of 464.49 g/mol. Its IUPAC name is N'-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl-aminoamino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl-aminoamino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
PubChem CID142468277
Molecular FormulaC22H27F3N6O2
Molecular Weight464.49 g/mol
Exact Mass464.21
IUPAC NameN'-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl-aminoamino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
SMILESCC(=O)N1CCCC(O)(CN(N)/N=C(\N)c2ccccc2Nc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H27F3N6O2/c1-15(32)30-12-4-11-21(33,13-30)14-31(27)29-20(26)18-5-2-3-6-19(18)28-17-9-7-16(8-10-17)22(23,24)25/h2-3,5-10,28,33H,4,11-14,27H2,1H3,(H2,26,29)
InChIKeyXAUOMVBVODYNHS-UHFFFAOYSA-N
XLogP2.62
TPSA120.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-hydroxyacetamide
CID 142468084
2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-methylacetamide
CID 142468369
2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-hydroxyacetamide;ethane;propane
CID 142468083
N'-[amino(2-hydroxyethyl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide;thietane
CID 142468067
N'-[amino-[2-(trifluoromethoxy)ethyl]amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
CID 142468180
tert-butyl 3-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]pyrrolidine-1-carboxylate
CID 142468292
2-[4-(trifluoromethyl)anilino]benzamide
CID 71461991
N'-[amino(pyridin-2-yl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
CID 142467978
N'-[amino-(2-cyclopropyl-2-oxoethyl)amino]-2-(4-ethylanilino)benzenecarboximidamide
CID 142468317
N'-[amino(2-hydroxyethyl)amino]-5-ethyl-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
CID 142468007
2-(1,1-dichloroprop-1-en-2-yl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 11617162
ethane;2-methyl-N'-[2-[4-(trifluoromethyl)anilino]benzoyl]oxolane-2-carbohydrazide
CID 155712990

Frequently Asked Questions

What is the IUPAC name of N'-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl-aminoamino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide?
The IUPAC name of N'-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl-aminoamino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide (CID 142468277) is N'-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl-aminoamino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide.
What is the SMILES notation for N'-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl-aminoamino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide?
The canonical SMILES for N'-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl-aminoamino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide is CC(=O)N1CCCC(O)(CN(N)/N=C(\N)c2ccccc2Nc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of N'-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl-aminoamino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide?
The InChIKey is XAUOMVBVODYNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O2/c1-15(32)30-12-4-11-21(33,13-30)14-31(27)29-20(26)18-5-2-3-6-19(18)28-17-9-7-16(8-10-17)22(23,24)25/h2-3,5-10,28,33H,4,11-14,27H2,1H3,(H2,26,29).
What are the key properties of N'-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl-aminoamino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide?
N'-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl-aminoamino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide has a molecular weight of 464.49 g/mol, XLogP of 2.62, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl-aminoamino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide is sourced from PubChem (CID 142468277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).