N-[2-[(3Z)-3-(1-aminoethylidene)-1-ethyl-6-oxo-2-phenyliminopiperidin-4-yl]phenyl]-2-chloropropanamide;3-(trifluoromethyl)benzamide

C32H33ClF3N5O3 — CID 177014819

IUPACN-[2-[(3Z)-3-(1-aminoethylidene)-1-ethyl-6-oxo-2-phenyliminopiperidin-4-yl]phenyl]-2-chloropropanamide;3-(trifluoromethyl)benzamide
SMILESCCN1C(=O)CC(c2ccccc2NC(=O)C(C)Cl)C(=C(\C)N)/C1=N/c1ccccc1.NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H27ClN4O2.C8H6F3NO/c1-4-29-21(30)14-19(18-12-8-9-13-20(18)28-24(31)15(2)25)22(16(3)26)23(29)27-17-10-6-5-7-11-17;9-8(10,11)6-3-1-2-5(4-6)7(12)13/h5-13,15,19H,4,14,26H2,1-3H3,(H,28,31);1-4H,(H2,12,13)/b22-16-,27-23-;
InChIKeyJMLPDZVKBYDROK-ZUPSGIGGSA-N
MW628.10 g/mol
LogP6.36
Rot. Bonds6

About N-[2-[(3Z)-3-(1-aminoethylidene)-1-ethyl-6-oxo-2-phenyliminopiperidin-4-yl]phenyl]-2-chloropropanamide;3-(trifluoromethyl)benzamide

N-[2-[(3Z)-3-(1-aminoethylidene)-1-ethyl-6-oxo-2-phenyliminopiperidin-4-yl]phenyl]-2-chloropropanamide;3-(trifluoromethyl)benzamide (PubChem CID 177014819) has the molecular formula C32H33ClF3N5O3 and a molecular weight of 628.10 g/mol. Its IUPAC name is N-[2-[(3Z)-3-(1-aminoethylidene)-1-ethyl-6-oxo-2-phenyliminopiperidin-4-yl]phenyl]-2-chloropropanamide;3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3Z)-3-(1-aminoethylidene)-1-ethyl-6-oxo-2-phenyliminopiperidin-4-yl]phenyl]-2-chloropropanamide;3-(trifluoromethyl)benzamide
PubChem CID177014819
Molecular FormulaC32H33ClF3N5O3
Molecular Weight628.10 g/mol
Exact Mass627.22
IUPAC NameN-[2-[(3Z)-3-(1-aminoethylidene)-1-ethyl-6-oxo-2-phenyliminopiperidin-4-yl]phenyl]-2-chloropropanamide;3-(trifluoromethyl)benzamide
SMILESCCN1C(=O)CC(c2ccccc2NC(=O)C(C)Cl)C(=C(\C)N)/C1=N/c1ccccc1.NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H27ClN4O2.C8H6F3NO/c1-4-29-21(30)14-19(18-12-8-9-13-20(18)28-24(31)15(2)25)22(16(3)26)23(29)27-17-10-6-5-7-11-17;9-8(10,11)6-3-1-2-5(4-6)7(12)13/h5-13,15,19H,4,14,26H2,1-3H3,(H,28,31);1-4H,(H2,12,13)/b22-16-,27-23-;
InChIKeyJMLPDZVKBYDROK-ZUPSGIGGSA-N
XLogP6.36
TPSA130.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.10
LogP ≤ 56.36
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;N-benzyl-2-chloropropanamide
CID 177014647
N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide
CID 177012907
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-[(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-(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-(2-bromophenyl)-2-[3-ethyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetamide
CID 21368655
3-ethyl-N-(4-fluorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3140640
(2S,3R)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126392927
(2S,3S)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126392926
3-ethyl-N-(3-methoxyphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3411040
N-(2-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide
CID 2678500

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3Z)-3-(1-aminoethylidene)-1-ethyl-6-oxo-2-phenyliminopiperidin-4-yl]phenyl]-2-chloropropanamide;3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(3Z)-3-(1-aminoethylidene)-1-ethyl-6-oxo-2-phenyliminopiperidin-4-yl]phenyl]-2-chloropropanamide;3-(trifluoromethyl)benzamide (CID 177014819) is N-[2-[(3Z)-3-(1-aminoethylidene)-1-ethyl-6-oxo-2-phenyliminopiperidin-4-yl]phenyl]-2-chloropropanamide;3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(3Z)-3-(1-aminoethylidene)-1-ethyl-6-oxo-2-phenyliminopiperidin-4-yl]phenyl]-2-chloropropanamide;3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(3Z)-3-(1-aminoethylidene)-1-ethyl-6-oxo-2-phenyliminopiperidin-4-yl]phenyl]-2-chloropropanamide;3-(trifluoromethyl)benzamide is CCN1C(=O)CC(c2ccccc2NC(=O)C(C)Cl)C(=C(\C)N)/C1=N/c1ccccc1.NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[(3Z)-3-(1-aminoethylidene)-1-ethyl-6-oxo-2-phenyliminopiperidin-4-yl]phenyl]-2-chloropropanamide;3-(trifluoromethyl)benzamide?
The InChIKey is JMLPDZVKBYDROK-ZUPSGIGGSA-N. The full InChI is InChI=1S/C24H27ClN4O2.C8H6F3NO/c1-4-29-21(30)14-19(18-12-8-9-13-20(18)28-24(31)15(2)25)22(16(3)26)23(29)27-17-10-6-5-7-11-17;9-8(10,11)6-3-1-2-5(4-6)7(12)13/h5-13,15,19H,4,14,26H2,1-3H3,(H,28,31);1-4H,(H2,12,13)/b22-16-,27-23-;.
What are the key properties of N-[2-[(3Z)-3-(1-aminoethylidene)-1-ethyl-6-oxo-2-phenyliminopiperidin-4-yl]phenyl]-2-chloropropanamide;3-(trifluoromethyl)benzamide?
N-[2-[(3Z)-3-(1-aminoethylidene)-1-ethyl-6-oxo-2-phenyliminopiperidin-4-yl]phenyl]-2-chloropropanamide;3-(trifluoromethyl)benzamide has a molecular weight of 628.10 g/mol, XLogP of 6.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3Z)-3-(1-aminoethylidene)-1-ethyl-6-oxo-2-phenyliminopiperidin-4-yl]phenyl]-2-chloropropanamide;3-(trifluoromethyl)benzamide is sourced from PubChem (CID 177014819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).