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

C19H19F3N6O2 — CID 177014307

IUPACN-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCCN1C(=O)C(NC(=O)c2ccn(C(F)(F)F)n2)CC(=C/N)/C1=N/c1ccccc1
InChIInChI=1S/C19H19F3N6O2/c1-2-27-16(24-13-6-4-3-5-7-13)12(11-23)10-15(18(27)30)25-17(29)14-8-9-28(26-14)19(20,21)22/h3-9,11,15H,2,10,23H2,1H3,(H,25,29)/b12-11-,24-16-
InChIKeyUINWOVPOFAZHSI-MKVYCIFOSA-N
MW420.40 g/mol
LogP2.28
Rot. Bonds4

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

N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 177014307) has the molecular formula C19H19F3N6O2 and a molecular weight of 420.40 g/mol. Its IUPAC name is N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID177014307
Molecular FormulaC19H19F3N6O2
Molecular Weight420.40 g/mol
Exact Mass420.15
IUPAC NameN-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCCN1C(=O)C(NC(=O)c2ccn(C(F)(F)F)n2)CC(=C/N)/C1=N/c1ccccc1
InChIInChI=1S/C19H19F3N6O2/c1-2-27-16(24-13-6-4-3-5-7-13)12(11-23)10-15(18(27)30)25-17(29)14-8-9-28(26-14)19(20,21)22/h3-9,11,15H,2,10,23H2,1H3,(H,25,29)/b12-11-,24-16-
InChIKeyUINWOVPOFAZHSI-MKVYCIFOSA-N
XLogP2.28
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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]-1-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-(trifluoromethyl)pyrazole-3-carboxamide (CID 177014307) is N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-(trifluoromethyl)pyrazole-3-carboxamide is CCN1C(=O)C(NC(=O)c2ccn(C(F)(F)F)n2)CC(=C/N)/C1=N/c1ccccc1.
What is the InChIKey of N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is UINWOVPOFAZHSI-MKVYCIFOSA-N. The full InChI is InChI=1S/C19H19F3N6O2/c1-2-27-16(24-13-6-4-3-5-7-13)12(11-23)10-15(18(27)30)25-17(29)14-8-9-28(26-14)19(20,21)22/h3-9,11,15H,2,10,23H2,1H3,(H,25,29)/b12-11-,24-16-.
What are the key properties of N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-(trifluoromethyl)pyrazole-3-carboxamide?
N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 420.40 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 177014307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).