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

C32H33ClF3N5O3 — CID 177014647

IUPACN-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide;N-benzyl-2-chloropropanamide
SMILESCC(Cl)C(=O)NCc1ccccc1.CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)CC(=C/N)/C1=N/c1ccccc1
InChIInChI=1S/C22H21F3N4O2.C10H12ClNO/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;1-8(11)10(13)12-7-9-5-3-2-4-6-9/h3-11,13,18H,2,12,26H2,1H3,(H,28,30);2-6,8H,7H2,1H3,(H,12,13)/b15-13-,27-19-;
InChIKeyJHHWFNKWJDYEIX-RRIWFPPHSA-N
MW628.10 g/mol
LogP5.56
Rot. Bonds7

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

N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide;N-benzyl-2-chloropropanamide (PubChem CID 177014647) has the molecular formula C32H33ClF3N5O3 and a molecular weight of 628.10 g/mol. Its IUPAC name is N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide;N-benzyl-2-chloropropanamide.

Molecular Properties

Compound NameN-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide;N-benzyl-2-chloropropanamide
PubChem CID177014647
Molecular FormulaC32H33ClF3N5O3
Molecular Weight628.10 g/mol
Exact Mass627.22
IUPAC NameN-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide;N-benzyl-2-chloropropanamide
SMILESCC(Cl)C(=O)NCc1ccccc1.CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)CC(=C/N)/C1=N/c1ccccc1
InChIInChI=1S/C22H21F3N4O2.C10H12ClNO/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;1-8(11)10(13)12-7-9-5-3-2-4-6-9/h3-11,13,18H,2,12,26H2,1H3,(H,28,30);2-6,8H,7H2,1H3,(H,12,13)/b15-13-,27-19-;
InChIKeyJHHWFNKWJDYEIX-RRIWFPPHSA-N
XLogP5.56
TPSA116.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.10
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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
CID 177012907
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-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-(trifluoromethyl)pyrazole-3-carboxamide
CID 177014307
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
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-[(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-[2-[(3Z)-3-(1-aminoethylidene)-1-ethyl-6-oxo-2-phenyliminopiperidin-4-yl]phenyl]-2-chloropropanamide;3-(trifluoromethyl)benzamide
CID 177014819
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-[(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
N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide
CID 177014713
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-[(4S,5S)-3-[[(2,2-dichloroacetyl)amino]methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 176757610

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide;N-benzyl-2-chloropropanamide?
The IUPAC name of N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide;N-benzyl-2-chloropropanamide (CID 177014647) is N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide;N-benzyl-2-chloropropanamide.
What is the SMILES notation for N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide;N-benzyl-2-chloropropanamide?
The canonical SMILES for N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide;N-benzyl-2-chloropropanamide is CC(Cl)C(=O)NCc1ccccc1.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;N-benzyl-2-chloropropanamide?
The InChIKey is JHHWFNKWJDYEIX-RRIWFPPHSA-N. The full InChI is InChI=1S/C22H21F3N4O2.C10H12ClNO/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;1-8(11)10(13)12-7-9-5-3-2-4-6-9/h3-11,13,18H,2,12,26H2,1H3,(H,28,30);2-6,8H,7H2,1H3,(H,12,13)/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-benzyl-2-chloropropanamide?
N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide;N-benzyl-2-chloropropanamide has a molecular weight of 628.10 g/mol, XLogP of 5.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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;N-benzyl-2-chloropropanamide is sourced from PubChem (CID 177014647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).