[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl 3-[(1S)-1-phenylethyl]imidazole-4-carboxylate

C21H17F3N4O2 — CID 165367170

IUPAC[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl 3-[(1S)-1-phenylethyl]imidazole-4-carboxylate
SMILESC[C@@H](c1ccccc1)n1cncc1C(=O)OCc1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C21H17F3N4O2/c1-14(16-5-3-2-4-6-16)28-13-25-11-18(28)19(29)30-12-15-7-9-17(10-8-15)20(26-27-20)21(22,23)24/h2-11,13-14H,12H2,1H3/t14-/m0/s1
InChIKeyKXNORJIHJWQODL-AWEZNQCLSA-N
MW414.39 g/mol
LogP5.03
Rot. Bonds6

About [4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl 3-[(1S)-1-phenylethyl]imidazole-4-carboxylate

[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl 3-[(1S)-1-phenylethyl]imidazole-4-carboxylate (PubChem CID 165367170) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is [4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl 3-[(1S)-1-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Name[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl 3-[(1S)-1-phenylethyl]imidazole-4-carboxylate
PubChem CID165367170
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl 3-[(1S)-1-phenylethyl]imidazole-4-carboxylate
SMILESC[C@@H](c1ccccc1)n1cncc1C(=O)OCc1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C21H17F3N4O2/c1-14(16-5-3-2-4-6-16)28-13-25-11-18(28)19(29)30-12-15-7-9-17(10-8-15)20(26-27-20)21(22,23)24/h2-11,13-14H,12H2,1H3/t14-/m0/s1
InChIKeyKXNORJIHJWQODL-AWEZNQCLSA-N
XLogP5.03
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.39
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl 3-[(1S)-1-phenylethyl]imidazole-4-carboxylate?
The IUPAC name of [4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl 3-[(1S)-1-phenylethyl]imidazole-4-carboxylate (CID 165367170) is [4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl 3-[(1S)-1-phenylethyl]imidazole-4-carboxylate.
What is the SMILES notation for [4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl 3-[(1S)-1-phenylethyl]imidazole-4-carboxylate?
The canonical SMILES for [4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl 3-[(1S)-1-phenylethyl]imidazole-4-carboxylate is C[C@@H](c1ccccc1)n1cncc1C(=O)OCc1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of [4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl 3-[(1S)-1-phenylethyl]imidazole-4-carboxylate?
The InChIKey is KXNORJIHJWQODL-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c1-14(16-5-3-2-4-6-16)28-13-25-11-18(28)19(29)30-12-15-7-9-17(10-8-15)20(26-27-20)21(22,23)24/h2-11,13-14H,12H2,1H3/t14-/m0/s1.
What are the key properties of [4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl 3-[(1S)-1-phenylethyl]imidazole-4-carboxylate?
[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl 3-[(1S)-1-phenylethyl]imidazole-4-carboxylate has a molecular weight of 414.39 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl 3-[(1S)-1-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 165367170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).