1-chloro-4-methoxy-2-methylbenzene;1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-ethyl-N-methylimidazole-4-carboxamide;formaldehyde;methoxymethane

C26H33ClF3N3O4 — CID 142342376

IUPAC1-chloro-4-methoxy-2-methylbenzene;1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-ethyl-N-methylimidazole-4-carboxamide;formaldehyde;methoxymethane
SMILESC=O.CCc1nc(C(=O)NC)cn1-c1cc(F)cc(C(C)(F)F)c1.COC.COc1ccc(Cl)c(C)c1
InChIInChI=1S/C15H16F3N3O.C8H9ClO.C2H6O.CH2O/c1-4-13-20-12(14(22)19-3)8-21(13)11-6-9(15(2,17)18)5-10(16)7-11;1-6-5-7(10-2)3-4-8(6)9;1-3-2;1-2/h5-8H,4H2,1-3H3,(H,19,22);3-5H,1-2H3;1-2H3;1H2
InChIKeyAVLSOOOUFQUMTM-UHFFFAOYSA-N
MW544.01 g/mol
LogP5.78
Rot. Bonds5

About 1-chloro-4-methoxy-2-methylbenzene;1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-ethyl-N-methylimidazole-4-carboxamide;formaldehyde;methoxymethane

1-chloro-4-methoxy-2-methylbenzene;1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-ethyl-N-methylimidazole-4-carboxamide;formaldehyde;methoxymethane (PubChem CID 142342376) has the molecular formula C26H33ClF3N3O4 and a molecular weight of 544.01 g/mol. Its IUPAC name is 1-chloro-4-methoxy-2-methylbenzene;1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-ethyl-N-methylimidazole-4-carboxamide;formaldehyde;methoxymethane.

Molecular Properties

Compound Name1-chloro-4-methoxy-2-methylbenzene;1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-ethyl-N-methylimidazole-4-carboxamide;formaldehyde;methoxymethane
PubChem CID142342376
Molecular FormulaC26H33ClF3N3O4
Molecular Weight544.01 g/mol
Exact Mass543.21
IUPAC Name1-chloro-4-methoxy-2-methylbenzene;1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-ethyl-N-methylimidazole-4-carboxamide;formaldehyde;methoxymethane
SMILESC=O.CCc1nc(C(=O)NC)cn1-c1cc(F)cc(C(C)(F)F)c1.COC.COc1ccc(Cl)c(C)c1
InChIInChI=1S/C15H16F3N3O.C8H9ClO.C2H6O.CH2O/c1-4-13-20-12(14(22)19-3)8-21(13)11-6-9(15(2,17)18)5-10(16)7-11;1-6-5-7(10-2)3-4-8(6)9;1-3-2;1-2/h5-8H,4H2,1-3H3,(H,19,22);3-5H,1-2H3;1-2H3;1H2
InChIKeyAVLSOOOUFQUMTM-UHFFFAOYSA-N
XLogP5.78
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.01
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methoxy-2-methylbenzene;1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-ethyl-N-methylimidazole-4-carboxamide;formaldehyde;methoxymethane?
The IUPAC name of 1-chloro-4-methoxy-2-methylbenzene;1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-ethyl-N-methylimidazole-4-carboxamide;formaldehyde;methoxymethane (CID 142342376) is 1-chloro-4-methoxy-2-methylbenzene;1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-ethyl-N-methylimidazole-4-carboxamide;formaldehyde;methoxymethane.
What is the SMILES notation for 1-chloro-4-methoxy-2-methylbenzene;1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-ethyl-N-methylimidazole-4-carboxamide;formaldehyde;methoxymethane?
The canonical SMILES for 1-chloro-4-methoxy-2-methylbenzene;1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-ethyl-N-methylimidazole-4-carboxamide;formaldehyde;methoxymethane is C=O.CCc1nc(C(=O)NC)cn1-c1cc(F)cc(C(C)(F)F)c1.COC.COc1ccc(Cl)c(C)c1.
What is the InChIKey of 1-chloro-4-methoxy-2-methylbenzene;1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-ethyl-N-methylimidazole-4-carboxamide;formaldehyde;methoxymethane?
The InChIKey is AVLSOOOUFQUMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O.C8H9ClO.C2H6O.CH2O/c1-4-13-20-12(14(22)19-3)8-21(13)11-6-9(15(2,17)18)5-10(16)7-11;1-6-5-7(10-2)3-4-8(6)9;1-3-2;1-2/h5-8H,4H2,1-3H3,(H,19,22);3-5H,1-2H3;1-2H3;1H2.
What are the key properties of 1-chloro-4-methoxy-2-methylbenzene;1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-ethyl-N-methylimidazole-4-carboxamide;formaldehyde;methoxymethane?
1-chloro-4-methoxy-2-methylbenzene;1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-ethyl-N-methylimidazole-4-carboxamide;formaldehyde;methoxymethane has a molecular weight of 544.01 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methoxy-2-methylbenzene;1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-ethyl-N-methylimidazole-4-carboxamide;formaldehyde;methoxymethane is sourced from PubChem (CID 142342376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).