potassium [(E)-1,3-diamino-2-[4-[1-(2-aminoethyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboximidoyl]-3-oxoprop-1-enyl]-methylazanide

C22H27F4KN8O — CID 144555026

IUPACpotassium [(E)-1,3-diamino-2-[4-[1-(2-aminoethyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboximidoyl]-3-oxoprop-1-enyl]-methylazanide
SMILES[H]/N=C(C(/C(N)=O)=C(/N)[N-]C)\N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN)CC1.[K+]
InChIInChI=1S/C22H28F4N8O.K/c1-31-18(28)17(20(30)35)19(29)33-7-4-12(5-8-33)21-32-16(11-34(21)9-6-27)13-2-3-15(23)14(10-13)22(24,25)26;/h2-3,10-12H,4-9,27H2,1H3,(H6,28,29,30,31,35);/q;+1/p-1
InChIKeyYTLYGMLTTIBCRC-UHFFFAOYSA-M
MW534.60 g/mol
LogP-0.51
Rot. Bonds7

About potassium [(E)-1,3-diamino-2-[4-[1-(2-aminoethyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboximidoyl]-3-oxoprop-1-enyl]-methylazanide

potassium [(E)-1,3-diamino-2-[4-[1-(2-aminoethyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboximidoyl]-3-oxoprop-1-enyl]-methylazanide (PubChem CID 144555026) has the molecular formula C22H27F4KN8O and a molecular weight of 534.60 g/mol. Its IUPAC name is potassium [(E)-1,3-diamino-2-[4-[1-(2-aminoethyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboximidoyl]-3-oxoprop-1-enyl]-methylazanide.

Molecular Properties

Compound Namepotassium [(E)-1,3-diamino-2-[4-[1-(2-aminoethyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboximidoyl]-3-oxoprop-1-enyl]-methylazanide
PubChem CID144555026
Molecular FormulaC22H27F4KN8O
Molecular Weight534.60 g/mol
Exact Mass534.19
IUPAC Namepotassium [(E)-1,3-diamino-2-[4-[1-(2-aminoethyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboximidoyl]-3-oxoprop-1-enyl]-methylazanide
SMILES[H]/N=C(C(/C(N)=O)=C(/N)[N-]C)\N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN)CC1.[K+]
InChIInChI=1S/C22H28F4N8O.K/c1-31-18(28)17(20(30)35)19(29)33-7-4-12(5-8-33)21-32-16(11-34(21)9-6-27)13-2-3-15(23)14(10-13)22(24,25)26;/h2-3,10-12H,4-9,27H2,1H3,(H6,28,29,30,31,35);/q;+1/p-1
InChIKeyYTLYGMLTTIBCRC-UHFFFAOYSA-M
XLogP-0.51
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze potassium [(E)-1,3-diamino-2-[4-[1-(2-aminoethyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboximidoyl]-3-oxoprop-1-enyl]-methylazanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium [(E)-1,3-diamino-2-[4-[1-(2-aminoethyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboximidoyl]-3-oxoprop-1-enyl]-methylazanide?
The IUPAC name of potassium [(E)-1,3-diamino-2-[4-[1-(2-aminoethyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboximidoyl]-3-oxoprop-1-enyl]-methylazanide (CID 144555026) is potassium [(E)-1,3-diamino-2-[4-[1-(2-aminoethyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboximidoyl]-3-oxoprop-1-enyl]-methylazanide.
What is the SMILES notation for potassium [(E)-1,3-diamino-2-[4-[1-(2-aminoethyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboximidoyl]-3-oxoprop-1-enyl]-methylazanide?
The canonical SMILES for potassium [(E)-1,3-diamino-2-[4-[1-(2-aminoethyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboximidoyl]-3-oxoprop-1-enyl]-methylazanide is [H]/N=C(C(/C(N)=O)=C(/N)[N-]C)\N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN)CC1.[K+].
What is the InChIKey of potassium [(E)-1,3-diamino-2-[4-[1-(2-aminoethyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboximidoyl]-3-oxoprop-1-enyl]-methylazanide?
The InChIKey is YTLYGMLTTIBCRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28F4N8O.K/c1-31-18(28)17(20(30)35)19(29)33-7-4-12(5-8-33)21-32-16(11-34(21)9-6-27)13-2-3-15(23)14(10-13)22(24,25)26;/h2-3,10-12H,4-9,27H2,1H3,(H6,28,29,30,31,35);/q;+1/p-1.
What are the key properties of potassium [(E)-1,3-diamino-2-[4-[1-(2-aminoethyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboximidoyl]-3-oxoprop-1-enyl]-methylazanide?
potassium [(E)-1,3-diamino-2-[4-[1-(2-aminoethyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboximidoyl]-3-oxoprop-1-enyl]-methylazanide has a molecular weight of 534.60 g/mol, XLogP of -0.51, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [(E)-1,3-diamino-2-[4-[1-(2-aminoethyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboximidoyl]-3-oxoprop-1-enyl]-methylazanide is sourced from PubChem (CID 144555026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).