N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide

C22H21F3N4O2 — CID 177012907

IUPACN-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESCCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)CC(=C/N)/C1=N/c1ccccc1
InChIInChI=1S/C22H21F3N4O2/c1-2-29-19(27-17-9-4-3-5-10-17)15(13-26)12-18(21(29)31)28-20(30)14-7-6-8-16(11-14)22(23,24)25/h3-11,13,18H,2,12,26H2,1H3,(H,28,30)/b15-13-,27-19-
InChIKeyOBNMUGVKNBYSOO-RFDFIZMRSA-N
MW430.43 g/mol
LogP3.63
Rot. Bonds4

About N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide

N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 177012907) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID177012907
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC NameN-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESCCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)CC(=C/N)/C1=N/c1ccccc1
InChIInChI=1S/C22H21F3N4O2/c1-2-29-19(27-17-9-4-3-5-10-17)15(13-26)12-18(21(29)31)28-20(30)14-7-6-8-16(11-14)22(23,24)25/h3-11,13,18H,2,12,26H2,1H3,(H,28,30)/b15-13-,27-19-
InChIKeyOBNMUGVKNBYSOO-RFDFIZMRSA-N
XLogP3.63
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide;N-benzyl-2-chloropropanamide
CID 177014647
N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-(trifluoromethyl)pyrazole-3-carboxamide
CID 177014307
N-[(3S,4S,5Z)-5-(1-amino-2-hydroxyethylidene)-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide
CID 177013117
N-[(5Z)-5-[1-amino-2-(5-oxo-2H-pyrrol-1-yl)ethylidene]-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide
CID 177013659
N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-N-benzyl-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-2-enamide
CID 177014736
7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid
CID 177013649
N-[(5Z)-5-[1-amino-2-(chloromethyl)-3-(dimethylamino)-3-oxopropylidene]-1-ethyl-4-(4-fluorophenyl)-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide
CID 177013518
N-[(5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;molecular hydrogen;N-phenylcyclobutene-1-carboxamide
CID 177014915
N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide;methyl 2-(phenylcarbamoyl)cyclobutene-1-carboxylate
CID 177014631
tert-butyl N-benzylcarbamate;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide
CID 177014218
N-benzyl-2-chloro-2-fluoroacetamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide
CID 177014476
N-[(3R,4S,5Z)-5-(1-aminoethylidene)-1-ethyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide
CID 177014709

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide (CID 177012907) is N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide is CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)CC(=C/N)/C1=N/c1ccccc1.
What is the InChIKey of N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is OBNMUGVKNBYSOO-RFDFIZMRSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-2-29-19(27-17-9-4-3-5-10-17)15(13-26)12-18(21(29)31)28-20(30)14-7-6-8-16(11-14)22(23,24)25/h3-11,13,18H,2,12,26H2,1H3,(H,28,30)/b15-13-,27-19-.
What are the key properties of N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide?
N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 430.43 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 177012907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).