N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-3-phenylprop-2-enenitrile

C29H26F3N7O2 — CID 177014349

IUPACN-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-3-phenylprop-2-enenitrile
SMILESCCN1C(=O)C(NC(=O)c2nccc(C(F)(F)F)n2)CC(=C/N)/C1=N/c1ccccc1.N#C/C=C/c1ccccc1
InChIInChI=1S/C20H19F3N6O2.C9H7N/c1-2-29-17(26-13-6-4-3-5-7-13)12(11-24)10-14(19(29)31)27-18(30)16-25-9-8-15(28-16)20(21,22)23;10-8-4-7-9-5-2-1-3-6-9/h3-9,11,14H,2,10,24H2,1H3,(H,27,30);1-7H/b12-11-,26-17-;7-4+
InChIKeyQHTBYOXEMWCVFI-YLVZJRIOSA-N
MW561.57 g/mol
LogP4.64
Rot. Bonds5

About N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-3-phenylprop-2-enenitrile

N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-3-phenylprop-2-enenitrile (PubChem CID 177014349) has the molecular formula C29H26F3N7O2 and a molecular weight of 561.57 g/mol. Its IUPAC name is N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound NameN-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-3-phenylprop-2-enenitrile
PubChem CID177014349
Molecular FormulaC29H26F3N7O2
Molecular Weight561.57 g/mol
Exact Mass561.21
IUPAC NameN-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-3-phenylprop-2-enenitrile
SMILESCCN1C(=O)C(NC(=O)c2nccc(C(F)(F)F)n2)CC(=C/N)/C1=N/c1ccccc1.N#C/C=C/c1ccccc1
InChIInChI=1S/C20H19F3N6O2.C9H7N/c1-2-29-17(26-13-6-4-3-5-7-13)12(11-24)10-14(19(29)31)27-18(30)16-25-9-8-15(28-16)20(21,22)23;10-8-4-7-9-5-2-1-3-6-9/h3-9,11,14H,2,10,24H2,1H3,(H,27,30);1-7H/b12-11-,26-17-;7-4+
InChIKeyQHTBYOXEMWCVFI-YLVZJRIOSA-N
XLogP4.64
TPSA137.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.57
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-3-phenylprop-2-enenitrile?
The IUPAC name of N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-3-phenylprop-2-enenitrile (CID 177014349) is N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-3-phenylprop-2-enenitrile.
What is the SMILES notation for N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-3-phenylprop-2-enenitrile?
The canonical SMILES for N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-3-phenylprop-2-enenitrile is CCN1C(=O)C(NC(=O)c2nccc(C(F)(F)F)n2)CC(=C/N)/C1=N/c1ccccc1.N#C/C=C/c1ccccc1.
What is the InChIKey of N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-3-phenylprop-2-enenitrile?
The InChIKey is QHTBYOXEMWCVFI-YLVZJRIOSA-N. The full InChI is InChI=1S/C20H19F3N6O2.C9H7N/c1-2-29-17(26-13-6-4-3-5-7-13)12(11-24)10-14(19(29)31)27-18(30)16-25-9-8-15(28-16)20(21,22)23;10-8-4-7-9-5-2-1-3-6-9/h3-9,11,14H,2,10,24H2,1H3,(H,27,30);1-7H/b12-11-,26-17-;7-4+.
What are the key properties of N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-3-phenylprop-2-enenitrile?
N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-3-phenylprop-2-enenitrile has a molecular weight of 561.57 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide;(E)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 177014349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).