acetonitrile;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;2,2,2-trifluoroacetic acid;hydrate

C19H22Cl3F3N4O5 — CID 173012930

IUPACacetonitrile;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;2,2,2-trifluoroacetic acid;hydrate
SMILESCC#N.CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16Cl3N3O2.C2HF3O2.C2H3N.H2O/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18;3-2(4,5)1(6)7;1-2-3;/h3,5,8-10H,2,4,6-7H2,1H3;(H,6,7);1H3;1H2
InChIKeyFYPWUQAKLDOSAZ-UHFFFAOYSA-N
MW549.76 g/mol
LogP4.94
Rot. Bonds6

About acetonitrile;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;2,2,2-trifluoroacetic acid;hydrate

acetonitrile;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;2,2,2-trifluoroacetic acid;hydrate (PubChem CID 173012930) has the molecular formula C19H22Cl3F3N4O5 and a molecular weight of 549.76 g/mol. Its IUPAC name is acetonitrile;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;2,2,2-trifluoroacetic acid;hydrate.

Molecular Properties

Compound Nameacetonitrile;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;2,2,2-trifluoroacetic acid;hydrate
PubChem CID173012930
Molecular FormulaC19H22Cl3F3N4O5
Molecular Weight549.76 g/mol
Exact Mass548.06
IUPAC Nameacetonitrile;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;2,2,2-trifluoroacetic acid;hydrate
SMILESCC#N.CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16Cl3N3O2.C2HF3O2.C2H3N.H2O/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18;3-2(4,5)1(6)7;1-2-3;/h3,5,8-10H,2,4,6-7H2,1H3;(H,6,7);1H3;1H2
InChIKeyFYPWUQAKLDOSAZ-UHFFFAOYSA-N
XLogP4.94
TPSA139.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.76
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze acetonitrile;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;2,2,2-trifluoroacetic acid;hydrate with MolForge

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Related Compounds

2-amino-2-methylpropanoic acid;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 68991935
2-[2-(2-hydroxyethoxy)ethoxy]ethanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 70468782
[3,5-dichloro-2-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenyl]chloranium
CID 163802816
bis(1H-imidazol-2-yl)methanone;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 70342778
cyclohexane;ethyl acetate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 70525938
prop-2-enylbenzene;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 173159544
(1-benzylimidazol-2-yl)methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 70059621
N-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 13044632
6-methoxy-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 67564040
N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;1-(1-trimethylsilylethoxymethyl)pyridin-4-one
CID 68826389
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 67854902
1,9,10,11,12,12-hexachloro-4,6-dioxa-5λ4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 87409963

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;2,2,2-trifluoroacetic acid;hydrate?
The IUPAC name of acetonitrile;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;2,2,2-trifluoroacetic acid;hydrate (CID 173012930) is acetonitrile;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;2,2,2-trifluoroacetic acid;hydrate.
What is the SMILES notation for acetonitrile;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;2,2,2-trifluoroacetic acid;hydrate?
The canonical SMILES for acetonitrile;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;2,2,2-trifluoroacetic acid;hydrate is CC#N.CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.O.O=C(O)C(F)(F)F.
What is the InChIKey of acetonitrile;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;2,2,2-trifluoroacetic acid;hydrate?
The InChIKey is FYPWUQAKLDOSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl3N3O2.C2HF3O2.C2H3N.H2O/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18;3-2(4,5)1(6)7;1-2-3;/h3,5,8-10H,2,4,6-7H2,1H3;(H,6,7);1H3;1H2.
What are the key properties of acetonitrile;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;2,2,2-trifluoroacetic acid;hydrate?
acetonitrile;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;2,2,2-trifluoroacetic acid;hydrate has a molecular weight of 549.76 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;2,2,2-trifluoroacetic acid;hydrate is sourced from PubChem (CID 173012930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).