1-[[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide

C22H26F3N5O2 — CID 111803813

IUPAC1-[[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(Cc2cccc(C/N=C(\N)Nc3ccc(OC(F)(F)F)cc3)c2)C1
InChIInChI=1S/C22H26F3N5O2/c23-22(24,25)32-19-8-6-18(7-9-19)29-21(27)28-12-15-3-1-4-16(11-15)13-30-10-2-5-17(14-30)20(26)31/h1,3-4,6-9,11,17H,2,5,10,12-14H2,(H2,26,31)(H3,27,28,29)
InChIKeyVOWJGVPPSPQLQO-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.21
Rot. Bonds7

About 1-[[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide

1-[[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide (PubChem CID 111803813) has the molecular formula C22H26F3N5O2 and a molecular weight of 449.48 g/mol. Its IUPAC name is 1-[[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
PubChem CID111803813
Molecular FormulaC22H26F3N5O2
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC Name1-[[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(Cc2cccc(C/N=C(\N)Nc3ccc(OC(F)(F)F)cc3)c2)C1
InChIInChI=1S/C22H26F3N5O2/c23-22(24,25)32-19-8-6-18(7-9-19)29-21(27)28-12-15-3-1-4-16(11-15)13-30-10-2-5-17(14-30)20(26)31/h1,3-4,6-9,11,17H,2,5,10,12-14H2,(H2,26,31)(H3,27,28,29)
InChIKeyVOWJGVPPSPQLQO-UHFFFAOYSA-N
XLogP3.21
TPSA105.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.21
H-Bond Donors ≤ 53
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

1-[[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111803814
1-[[3-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111803780
N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076648
1-[[3-[[[amino(piperidin-1-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111803832
3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111058728
1-[[3-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111759483
1-[[3-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111803805
N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111083065
1-benzyl-N-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 60563034
1-[[3-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111759482
2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046277
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 30980962

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide (CID 111803813) is 1-[[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide is NC(=O)C1CCCN(Cc2cccc(C/N=C(\N)Nc3ccc(OC(F)(F)F)cc3)c2)C1.
What is the InChIKey of 1-[[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is VOWJGVPPSPQLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O2/c23-22(24,25)32-19-8-6-18(7-9-19)29-21(27)28-12-15-3-1-4-16(11-15)13-30-10-2-5-17(14-30)20(26)31/h1,3-4,6-9,11,17H,2,5,10,12-14H2,(H2,26,31)(H3,27,28,29).
What are the key properties of 1-[[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
1-[[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 449.48 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 111803813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).