5-(N'-ethenylcarbamimidoyl)-2-pyrrolidin-1-ylbenzamide;5-(trifluoromethyl)-1H-pyridin-2-one

C20H22F3N5O2 — CID 156815117

IUPAC5-(N'-ethenylcarbamimidoyl)-2-pyrrolidin-1-ylbenzamide;5-(trifluoromethyl)-1H-pyridin-2-one
SMILESC=C/N=C(\N)c1ccc(N2CCCC2)c(C(N)=O)c1.O=c1ccc(C(F)(F)F)c[nH]1
InChIInChI=1S/C14H18N4O.C6H4F3NO/c1-2-17-13(15)10-5-6-12(11(9-10)14(16)19)18-7-3-4-8-18;7-6(8,9)4-1-2-5(11)10-3-4/h2,5-6,9H,1,3-4,7-8H2,(H2,15,17)(H2,16,19);1-3H,(H,10,11)
InChIKeyHVBISXGXMVCCGX-UHFFFAOYSA-N
MW421.42 g/mol
LogP2.63
Rot. Bonds4

About 5-(N'-ethenylcarbamimidoyl)-2-pyrrolidin-1-ylbenzamide;5-(trifluoromethyl)-1H-pyridin-2-one

5-(N'-ethenylcarbamimidoyl)-2-pyrrolidin-1-ylbenzamide;5-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 156815117) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is 5-(N'-ethenylcarbamimidoyl)-2-pyrrolidin-1-ylbenzamide;5-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(N'-ethenylcarbamimidoyl)-2-pyrrolidin-1-ylbenzamide;5-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID156815117
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name5-(N'-ethenylcarbamimidoyl)-2-pyrrolidin-1-ylbenzamide;5-(trifluoromethyl)-1H-pyridin-2-one
SMILESC=C/N=C(\N)c1ccc(N2CCCC2)c(C(N)=O)c1.O=c1ccc(C(F)(F)F)c[nH]1
InChIInChI=1S/C14H18N4O.C6H4F3NO/c1-2-17-13(15)10-5-6-12(11(9-10)14(16)19)18-7-3-4-8-18;7-6(8,9)4-1-2-5(11)10-3-4/h2,5-6,9H,1,3-4,7-8H2,(H2,15,17)(H2,16,19);1-3H,(H,10,11)
InChIKeyHVBISXGXMVCCGX-UHFFFAOYSA-N
XLogP2.63
TPSA117.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(5-phenyl-2-pyrrolidin-1-ylphenyl)methanol;5-(trifluoromethyl)-1H-pyridin-2-one
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CID 68506696
N-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-(trifluoromethyl)benzamide
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2-iodo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2067749
3-fluoro-N'-hydroxy-4-pyrrolidin-1-ylbenzenecarboximidamide
CID 43658117
5-fluoro-2-[4-[4-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]benzamide
CID 136559252
5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 175979853

Frequently Asked Questions

What is the IUPAC name of 5-(N'-ethenylcarbamimidoyl)-2-pyrrolidin-1-ylbenzamide;5-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 5-(N'-ethenylcarbamimidoyl)-2-pyrrolidin-1-ylbenzamide;5-(trifluoromethyl)-1H-pyridin-2-one (CID 156815117) is 5-(N'-ethenylcarbamimidoyl)-2-pyrrolidin-1-ylbenzamide;5-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 5-(N'-ethenylcarbamimidoyl)-2-pyrrolidin-1-ylbenzamide;5-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 5-(N'-ethenylcarbamimidoyl)-2-pyrrolidin-1-ylbenzamide;5-(trifluoromethyl)-1H-pyridin-2-one is C=C/N=C(\N)c1ccc(N2CCCC2)c(C(N)=O)c1.O=c1ccc(C(F)(F)F)c[nH]1.
What is the InChIKey of 5-(N'-ethenylcarbamimidoyl)-2-pyrrolidin-1-ylbenzamide;5-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is HVBISXGXMVCCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O.C6H4F3NO/c1-2-17-13(15)10-5-6-12(11(9-10)14(16)19)18-7-3-4-8-18;7-6(8,9)4-1-2-5(11)10-3-4/h2,5-6,9H,1,3-4,7-8H2,(H2,15,17)(H2,16,19);1-3H,(H,10,11).
What are the key properties of 5-(N'-ethenylcarbamimidoyl)-2-pyrrolidin-1-ylbenzamide;5-(trifluoromethyl)-1H-pyridin-2-one?
5-(N'-ethenylcarbamimidoyl)-2-pyrrolidin-1-ylbenzamide;5-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 421.42 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N'-ethenylcarbamimidoyl)-2-pyrrolidin-1-ylbenzamide;5-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 156815117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).