tert-butyl N-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C20H26F2N4O3 — CID 78848789

IUPACtert-butyl N-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCN(Cc1nccn1C(F)F)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H26F2N4O3/c1-20(2,3)29-19(28)24-15(12-14-8-6-5-7-9-14)17(27)25(4)13-16-23-10-11-26(16)18(21)22/h5-11,15,18H,12-13H2,1-4H3,(H,24,28)
InChIKeyQOKGVEAOKXTQRQ-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.37
Rot. Bonds7

About tert-butyl N-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 78848789) has the molecular formula C20H26F2N4O3 and a molecular weight of 408.45 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID78848789
Molecular FormulaC20H26F2N4O3
Molecular Weight408.45 g/mol
Exact Mass408.20
IUPAC Nametert-butyl N-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCN(Cc1nccn1C(F)F)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H26F2N4O3/c1-20(2,3)29-19(28)24-15(12-14-8-6-5-7-9-14)17(27)25(4)13-16-23-10-11-26(16)18(21)22/h5-11,15,18H,12-13H2,1-4H3,(H,24,28)
InChIKeyQOKGVEAOKXTQRQ-UHFFFAOYSA-N
XLogP3.37
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
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tert-butyl N-[1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
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tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate
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tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
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(2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
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tert-butyl N-[(2S)-1-[methyl(naphthalen-1-ylmethyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
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lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
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CID 101486195

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 78848789) is tert-butyl N-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CN(Cc1nccn1C(F)F)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is QOKGVEAOKXTQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4O3/c1-20(2,3)29-19(28)24-15(12-14-8-6-5-7-9-14)17(27)25(4)13-16-23-10-11-26(16)18(21)22/h5-11,15,18H,12-13H2,1-4H3,(H,24,28).
What are the key properties of tert-butyl N-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 408.45 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 78848789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).