N-[2-[[3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enoyl]amino]ethyl]piperidine-4-carboxamide

C19H24F3N5O2 — CID 143614831

IUPACN-[2-[[3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enoyl]amino]ethyl]piperidine-4-carboxamide
SMILESNC(=C(/C=N/c1ccccc1)C(=O)NCCNC(=O)C1CCNCC1)C(F)(F)F
InChIInChI=1S/C19H24F3N5O2/c20-19(21,22)16(23)15(12-27-14-4-2-1-3-5-14)18(29)26-11-10-25-17(28)13-6-8-24-9-7-13/h1-5,12-13,24H,6-11,23H2,(H,25,28)(H,26,29)/b16-15?,27-12+
InChIKeySFQBCVLYRUEXFF-IKSUKNNGSA-N
MW411.43 g/mol
LogP1.40
Rot. Bonds7

About N-[2-[[3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enoyl]amino]ethyl]piperidine-4-carboxamide

N-[2-[[3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enoyl]amino]ethyl]piperidine-4-carboxamide (PubChem CID 143614831) has the molecular formula C19H24F3N5O2 and a molecular weight of 411.43 g/mol. Its IUPAC name is N-[2-[[3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enoyl]amino]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enoyl]amino]ethyl]piperidine-4-carboxamide
PubChem CID143614831
Molecular FormulaC19H24F3N5O2
Molecular Weight411.43 g/mol
Exact Mass411.19
IUPAC NameN-[2-[[3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enoyl]amino]ethyl]piperidine-4-carboxamide
SMILESNC(=C(/C=N/c1ccccc1)C(=O)NCCNC(=O)C1CCNCC1)C(F)(F)F
InChIInChI=1S/C19H24F3N5O2/c20-19(21,22)16(23)15(12-27-14-4-2-1-3-5-14)18(29)26-11-10-25-17(28)13-6-8-24-9-7-13/h1-5,12-13,24H,6-11,23H2,(H,25,28)(H,26,29)/b16-15?,27-12+
InChIKeySFQBCVLYRUEXFF-IKSUKNNGSA-N
XLogP1.40
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-benzylpiperidine-4-carboxamide
CID 3868064
N-[2-(4-phenylphenyl)ethyl]piperidine-4-carboxamide
CID 10968855
N-[2-[(4-fluorobenzoyl)amino]ethyl]piperidine-4-carboxamide
CID 46103850
N-(4,4,4-trifluorobutyl)piperidine-4-carboxamide
CID 81433066
N-(2-phenylmethoxyethyl)piperidine-4-carboxamide
CID 89441554
4-[2-(piperidine-4-carbonylamino)ethyl]benzoic acid
CID 61161224
N-(3-anilinopropyl)pyrrolidine-3-carboxamide;dihydrochloride
CID 119867816
benzyl-[2-(piperidine-4-carbonylamino)ethyl]carbamic acid
CID 67218488
N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]cyclopropanecarboxamide
CID 32968682
N-[2-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 16769811
N-[2-(methylamino)ethyl]piperidine-4-carboxamide
CID 118234588
N-[2-(4-fluorophenyl)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119263949

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enoyl]amino]ethyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-[[3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enoyl]amino]ethyl]piperidine-4-carboxamide (CID 143614831) is N-[2-[[3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enoyl]amino]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-[[3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enoyl]amino]ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-[[3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enoyl]amino]ethyl]piperidine-4-carboxamide is NC(=C(/C=N/c1ccccc1)C(=O)NCCNC(=O)C1CCNCC1)C(F)(F)F.
What is the InChIKey of N-[2-[[3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enoyl]amino]ethyl]piperidine-4-carboxamide?
The InChIKey is SFQBCVLYRUEXFF-IKSUKNNGSA-N. The full InChI is InChI=1S/C19H24F3N5O2/c20-19(21,22)16(23)15(12-27-14-4-2-1-3-5-14)18(29)26-11-10-25-17(28)13-6-8-24-9-7-13/h1-5,12-13,24H,6-11,23H2,(H,25,28)(H,26,29)/b16-15?,27-12+.
What are the key properties of N-[2-[[3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enoyl]amino]ethyl]piperidine-4-carboxamide?
N-[2-[[3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enoyl]amino]ethyl]piperidine-4-carboxamide has a molecular weight of 411.43 g/mol, XLogP of 1.40, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enoyl]amino]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 143614831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).