(3E)-3-(aminomethylidene)-4-[[2-[[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one

C19H17F3N4O — CID 156735397

IUPAC(3E)-3-(aminomethylidene)-4-[[2-[[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one
SMILESN/C=C1/C(=O)NCC/C1=N\c1ccnc(Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C19H17F3N4O/c20-19(21,22)13-3-1-12(2-4-13)9-15-10-14(5-7-24-15)26-17-6-8-25-18(27)16(17)11-23/h1-5,7,10-11H,6,8-9,23H2,(H,25,27)/b16-11+,26-17+
InChIKeyGUGLMAJLCZLIIU-YVYJZWDNSA-N
MW374.37 g/mol
LogP3.13
Rot. Bonds3

About (3E)-3-(aminomethylidene)-4-[[2-[[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one

(3E)-3-(aminomethylidene)-4-[[2-[[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one (PubChem CID 156735397) has the molecular formula C19H17F3N4O and a molecular weight of 374.37 g/mol. Its IUPAC name is (3E)-3-(aminomethylidene)-4-[[2-[[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one.

Molecular Properties

Compound Name(3E)-3-(aminomethylidene)-4-[[2-[[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one
PubChem CID156735397
Molecular FormulaC19H17F3N4O
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name(3E)-3-(aminomethylidene)-4-[[2-[[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one
SMILESN/C=C1/C(=O)NCC/C1=N\c1ccnc(Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C19H17F3N4O/c20-19(21,22)13-3-1-12(2-4-13)9-15-10-14(5-7-24-15)26-17-6-8-25-18(27)16(17)11-23/h1-5,7,10-11H,6,8-9,23H2,(H,25,27)/b16-11+,26-17+
InChIKeyGUGLMAJLCZLIIU-YVYJZWDNSA-N
XLogP3.13
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(aminomethylidene)-4-[[2-[[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one?
The IUPAC name of (3E)-3-(aminomethylidene)-4-[[2-[[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one (CID 156735397) is (3E)-3-(aminomethylidene)-4-[[2-[[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one.
What is the SMILES notation for (3E)-3-(aminomethylidene)-4-[[2-[[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one?
The canonical SMILES for (3E)-3-(aminomethylidene)-4-[[2-[[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one is N/C=C1/C(=O)NCC/C1=N\c1ccnc(Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of (3E)-3-(aminomethylidene)-4-[[2-[[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one?
The InChIKey is GUGLMAJLCZLIIU-YVYJZWDNSA-N. The full InChI is InChI=1S/C19H17F3N4O/c20-19(21,22)13-3-1-12(2-4-13)9-15-10-14(5-7-24-15)26-17-6-8-25-18(27)16(17)11-23/h1-5,7,10-11H,6,8-9,23H2,(H,25,27)/b16-11+,26-17+.
What are the key properties of (3E)-3-(aminomethylidene)-4-[[2-[[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one?
(3E)-3-(aminomethylidene)-4-[[2-[[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one has a molecular weight of 374.37 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(aminomethylidene)-4-[[2-[[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one is sourced from PubChem (CID 156735397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).