tert-butyl N-[(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate

C21H23BrF3N3O3 — CID 59355025

IUPACtert-butyl N-[(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](Cc1ccccc1C(F)(F)F)NC(=O)c1ccc(Br)cn1
InChIInChI=1S/C21H23BrF3N3O3/c1-20(2,3)31-19(30)27-12-15(28-18(29)17-9-8-14(22)11-26-17)10-13-6-4-5-7-16(13)21(23,24)25/h4-9,11,15H,10,12H2,1-3H3,(H,27,30)(H,28,29)/t15-/m0/s1
InChIKeyOAKVIJJOVRMVJR-HNNXBMFYSA-N
MW502.33 g/mol
LogP4.73
Rot. Bonds6

About tert-butyl N-[(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate

tert-butyl N-[(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate (PubChem CID 59355025) has the molecular formula C21H23BrF3N3O3 and a molecular weight of 502.33 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate
PubChem CID59355025
Molecular FormulaC21H23BrF3N3O3
Molecular Weight502.33 g/mol
Exact Mass501.09
IUPAC Nametert-butyl N-[(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](Cc1ccccc1C(F)(F)F)NC(=O)c1ccc(Br)cn1
InChIInChI=1S/C21H23BrF3N3O3/c1-20(2,3)31-19(30)27-12-15(28-18(29)17-9-8-14(22)11-26-17)10-13-6-4-5-7-16(13)21(23,24)25/h4-9,11,15H,10,12H2,1-3H3,(H,27,30)(H,28,29)/t15-/m0/s1
InChIKeyOAKVIJJOVRMVJR-HNNXBMFYSA-N
XLogP4.73
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.33
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate with MolForge

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Related Compounds

[(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid
CID 68600908
tert-butyl N-[(2R)-4-(4-bromo-5-chlorothiophen-2-yl)-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]butyl]carbamate
CID 58201434
2-methylpropyl N-[(2R)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate
CID 69024671
tert-butyl N-[3-(5-bromo-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170833174
tert-butyl (2R)-2-[(5-bromopyridine-2-carbonyl)amino]-3-methylbutanoate
CID 80997627
5-bromo-N-propan-2-ylpyridine-2-carboxamide
CID 26370111
tert-butyl N-[2-[(2-bromophenyl)methylamino]-4-methylpentyl]carbamate
CID 107252268
5-bromo-N-(1-chlorobutan-2-yl)pyridine-2-carboxamide
CID 114294391
tert-butyl N-[3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]carbamate
CID 123731336
tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propyl]carbamate
CID 91045589
tert-butyl N-[2-[(5-bromo-2-pyridinyl)sulfanyl]ethyl]carbamate
CID 146021302
tert-butyl N-[3-(5-bromo-2-pyridinyl)-3-hydroxypropyl]carbamate
CID 86713197

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate (CID 59355025) is tert-butyl N-[(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate is CC(C)(C)OC(=O)NC[C@H](Cc1ccccc1C(F)(F)F)NC(=O)c1ccc(Br)cn1.
What is the InChIKey of tert-butyl N-[(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate?
The InChIKey is OAKVIJJOVRMVJR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23BrF3N3O3/c1-20(2,3)31-19(30)27-12-15(28-18(29)17-9-8-14(22)11-26-17)10-13-6-4-5-7-16(13)21(23,24)25/h4-9,11,15H,10,12H2,1-3H3,(H,27,30)(H,28,29)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate?
tert-butyl N-[(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate has a molecular weight of 502.33 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate is sourced from PubChem (CID 59355025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).