ethyl 3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate

C20H17F3N4O3 — CID 67133071

IUPACethyl 3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2cncnc2)nc(-c2ccc(OC(F)(F)F)cc2)n1C1CC1
InChIInChI=1S/C20H17F3N4O3/c1-2-29-19(28)17-16(13-9-24-11-25-10-13)26-18(27(17)14-5-6-14)12-3-7-15(8-4-12)30-20(21,22)23/h3-4,7-11,14H,2,5-6H2,1H3
InChIKeyOPZJGTKGKYPKDP-UHFFFAOYSA-N
MW418.38 g/mol
LogP4.42
Rot. Bonds6

About ethyl 3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate

ethyl 3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate (PubChem CID 67133071) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is ethyl 3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate
PubChem CID67133071
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Nameethyl 3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2cncnc2)nc(-c2ccc(OC(F)(F)F)cc2)n1C1CC1
InChIInChI=1S/C20H17F3N4O3/c1-2-29-19(28)17-16(13-9-24-11-25-10-13)26-18(27(17)14-5-6-14)12-3-7-15(8-4-12)30-20(21,22)23/h3-4,7-11,14H,2,5-6H2,1H3
InChIKeyOPZJGTKGKYPKDP-UHFFFAOYSA-N
XLogP4.42
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate
CID 122477403
4-cyclopropyl-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 116628946
1-cyclopentyl-2-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carboxamide
CID 23515827
ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate
CID 139453528
ethyl 2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxylate
CID 76852879
ethyl 4-pyrimidin-5-ylbenzoate
CID 12946641
ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
CID 134633183
ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
CID 129319134
cyclopropyl-[(3S)-3-[9-ethyl-8-[4-(trifluoromethoxy)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 90166861
ethyl 5-[5-[[1-cyclopropyl-6-(4-ethylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxylate
CID 178068599
ethyl 5-(4-chlorophenoxy)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazine-6-carboxylate
CID 71228347
3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carbohydrazide
CID 2744635

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate (CID 67133071) is ethyl 3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate is CCOC(=O)c1c(-c2cncnc2)nc(-c2ccc(OC(F)(F)F)cc2)n1C1CC1.
What is the InChIKey of ethyl 3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate?
The InChIKey is OPZJGTKGKYPKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-2-29-19(28)17-16(13-9-24-11-25-10-13)26-18(27(17)14-5-6-14)12-3-7-15(8-4-12)30-20(21,22)23/h3-4,7-11,14H,2,5-6H2,1H3.
What are the key properties of ethyl 3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate?
ethyl 3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate has a molecular weight of 418.38 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate is sourced from PubChem (CID 67133071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).