benzyl N-[3-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]oxetan-3-yl]carbamate

C22H20F3N3O4 — CID 131733118

IUPACbenzyl N-[3-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]oxetan-3-yl]carbamate
SMILESO=C(NC1(Cc2ncc(-c3ccc(OC(F)(F)F)cc3)[nH]2)COC1)OCc1ccccc1
InChIInChI=1S/C22H20F3N3O4/c23-22(24,25)32-17-8-6-16(7-9-17)18-11-26-19(27-18)10-21(13-30-14-21)28-20(29)31-12-15-4-2-1-3-5-15/h1-9,11H,10,12-14H2,(H,26,27)(H,28,29)
InChIKeyKXDOJJUNCGHKKL-UHFFFAOYSA-N
MW447.41 g/mol
LogP4.21
Rot. Bonds7

About benzyl N-[3-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]oxetan-3-yl]carbamate

benzyl N-[3-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]oxetan-3-yl]carbamate (PubChem CID 131733118) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is benzyl N-[3-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]oxetan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]oxetan-3-yl]carbamate
PubChem CID131733118
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Namebenzyl N-[3-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]oxetan-3-yl]carbamate
SMILESO=C(NC1(Cc2ncc(-c3ccc(OC(F)(F)F)cc3)[nH]2)COC1)OCc1ccccc1
InChIInChI=1S/C22H20F3N3O4/c23-22(24,25)32-17-8-6-16(7-9-17)18-11-26-19(27-18)10-21(13-30-14-21)28-20(29)31-12-15-4-2-1-3-5-15/h1-9,11H,10,12-14H2,(H,26,27)(H,28,29)
InChIKeyKXDOJJUNCGHKKL-UHFFFAOYSA-N
XLogP4.21
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]oxetan-3-yl]carbamate?
The IUPAC name of benzyl N-[3-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]oxetan-3-yl]carbamate (CID 131733118) is benzyl N-[3-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]oxetan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[3-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]oxetan-3-yl]carbamate?
The canonical SMILES for benzyl N-[3-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]oxetan-3-yl]carbamate is O=C(NC1(Cc2ncc(-c3ccc(OC(F)(F)F)cc3)[nH]2)COC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]oxetan-3-yl]carbamate?
The InChIKey is KXDOJJUNCGHKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c23-22(24,25)32-17-8-6-16(7-9-17)18-11-26-19(27-18)10-21(13-30-14-21)28-20(29)31-12-15-4-2-1-3-5-15/h1-9,11H,10,12-14H2,(H,26,27)(H,28,29).
What are the key properties of benzyl N-[3-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]oxetan-3-yl]carbamate?
benzyl N-[3-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]oxetan-3-yl]carbamate has a molecular weight of 447.41 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]oxetan-3-yl]carbamate is sourced from PubChem (CID 131733118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).