tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate

C32H40F2N4O3 — CID 90458052

IUPACtert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(c2nc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C2CCOCC2)C1
InChIInChI=1S/C32H40F2N4O3/c1-32(2,3)41-31(39)37-14-11-23(20-37)18-35-29(24-12-15-40-16-13-24)30-36-28(26-17-25(33)9-10-27(26)34)21-38(30)19-22-7-5-4-6-8-22/h4-10,17,21,23-24,29,35H,11-16,18-20H2,1-3H3
InChIKeySNWSYFYKIMWSID-UHFFFAOYSA-N
MW566.69 g/mol
LogP6.19
Rot. Bonds8

About tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 90458052) has the molecular formula C32H40F2N4O3 and a molecular weight of 566.69 g/mol. Its IUPAC name is tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID90458052
Molecular FormulaC32H40F2N4O3
Molecular Weight566.69 g/mol
Exact Mass566.31
IUPAC Nametert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(c2nc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C2CCOCC2)C1
InChIInChI=1S/C32H40F2N4O3/c1-32(2,3)41-31(39)37-14-11-23(20-37)18-35-29(24-12-15-40-16-13-24)30-36-28(26-17-25(33)9-10-27(26)34)21-38(30)19-22-7-5-4-6-8-22/h4-10,17,21,23-24,29,35H,11-16,18-20H2,1-3H3
InChIKeySNWSYFYKIMWSID-UHFFFAOYSA-N
XLogP6.19
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R,4S)-3-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 90458534
tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]pyrrolidine-1-carboxylate
CID 90457189
tert-butyl (3R)-3-[[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 175942823
tert-butyl 3-[[[(2S)-2-acetyloxypropanoyl]-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 90464874
tert-butyl (3R,4S)-3-[[[(2S)-2-acetyloxypropanoyl]-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 90464875
(3S,4R)-4-[[[(2S)-2-acetyloxypropanoyl]-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 90457830
tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[1-[3-[(2,5-dioxopyrrol-1-yl)methyl]azetidine-1-carbonyl]oxypropan-2-ylcarbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 123451679
(3R)-3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 139432835
[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylbut-3-enyl]carbamic acid
CID 90458663
tert-butyl 3-[[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 140753125
tert-butyl 3-[[2-acetyloxypropanoyl-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 123231908
N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxyacetamide;ethane
CID 144716217

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate (CID 90458052) is tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC(c2nc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C2CCOCC2)C1.
What is the InChIKey of tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is SNWSYFYKIMWSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N4O3/c1-32(2,3)41-31(39)37-14-11-23(20-37)18-35-29(24-12-15-40-16-13-24)30-36-28(26-17-25(33)9-10-27(26)34)21-38(30)19-22-7-5-4-6-8-22/h4-10,17,21,23-24,29,35H,11-16,18-20H2,1-3H3.
What are the key properties of tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 566.69 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90458052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).