methyl 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]imidazole-4-carboxylate

C20H24F3N3O4 — CID 155765886

IUPACmethyl 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H24F3N3O4/c1-19(2,3)30-18(28)25-15(11-26-12-24-10-16(26)17(27)29-4)9-13-5-7-14(8-6-13)20(21,22)23/h5-8,10,12,15H,9,11H2,1-4H3,(H,25,28)/t15-/m0/s1
InChIKeyUQPNSBPAXZYTAE-HNNXBMFYSA-N
MW427.42 g/mol
LogP3.82
Rot. Bonds6

About methyl 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]imidazole-4-carboxylate

methyl 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]imidazole-4-carboxylate (PubChem CID 155765886) has the molecular formula C20H24F3N3O4 and a molecular weight of 427.42 g/mol. Its IUPAC name is methyl 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]imidazole-4-carboxylate
PubChem CID155765886
Molecular FormulaC20H24F3N3O4
Molecular Weight427.42 g/mol
Exact Mass427.17
IUPAC Namemethyl 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H24F3N3O4/c1-19(2,3)30-18(28)25-15(11-26-12-24-10-16(26)17(27)29-4)9-13-5-7-14(8-6-13)20(21,22)23/h5-8,10,12,15H,9,11H2,1-4H3,(H,25,28)/t15-/m0/s1
InChIKeyUQPNSBPAXZYTAE-HNNXBMFYSA-N
XLogP3.82
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]imidazole-4-carboxylate with MolForge

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Related Compounds

methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-4-carboxylate
CID 167225515
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
CID 87254274
tert-butyl N-[(2S,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
CID 140541784
tert-butyl N-[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 155783295
propan-2-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 57410557
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 154815308
tert-butyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propan-2-yl]carbamate
CID 69164075
tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]carbamate
CID 175450551
methyl (3R)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 100991768
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate
CID 114986134

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]imidazole-4-carboxylate?
The IUPAC name of methyl 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]imidazole-4-carboxylate (CID 155765886) is methyl 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]imidazole-4-carboxylate is COC(=O)c1cncn1C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]imidazole-4-carboxylate?
The InChIKey is UQPNSBPAXZYTAE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24F3N3O4/c1-19(2,3)30-18(28)25-15(11-26-12-24-10-16(26)17(27)29-4)9-13-5-7-14(8-6-13)20(21,22)23/h5-8,10,12,15H,9,11H2,1-4H3,(H,25,28)/t15-/m0/s1.
What are the key properties of methyl 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]imidazole-4-carboxylate?
methyl 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]imidazole-4-carboxylate has a molecular weight of 427.42 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]imidazole-4-carboxylate is sourced from PubChem (CID 155765886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).