tert-butyl N-[2-methyl-2-[(4R)-1,2,5-trifluoro-4-[5-[3-nitro-6-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-oxadiazol-2-yl]-4-phenylmethoxypentoxy]propyl]carbamate

C29H33F6N5O8 — CID 175456152

IUPACtert-butyl N-[2-methyl-2-[(4R)-1,2,5-trifluoro-4-[5-[3-nitro-6-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-oxadiazol-2-yl]-4-phenylmethoxypentoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(C)OC(F)C(F)C[C@@](CF)(OCc1ccccc1)c1nnc(-c2[nH]c(=O)c(C(F)(F)F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C29H33F6N5O8/c1-26(2,3)48-25(42)36-15-27(4,5)47-21(32)18(31)12-28(14-30,45-13-16-9-7-6-8-10-16)24-39-38-23(46-24)20-19(40(43)44)11-17(22(41)37-20)29(33,34)35/h6-11,18,21H,12-15H2,1-5H3,(H,36,42)(H,37,41)/t18?,21?,28-/m0/s1
InChIKeyMFIPYNPKBFLIQH-RYSAYUGBSA-N
MW693.60 g/mol
LogP6.08
Rot. Bonds14

About tert-butyl N-[2-methyl-2-[(4R)-1,2,5-trifluoro-4-[5-[3-nitro-6-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-oxadiazol-2-yl]-4-phenylmethoxypentoxy]propyl]carbamate

tert-butyl N-[2-methyl-2-[(4R)-1,2,5-trifluoro-4-[5-[3-nitro-6-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-oxadiazol-2-yl]-4-phenylmethoxypentoxy]propyl]carbamate (PubChem CID 175456152) has the molecular formula C29H33F6N5O8 and a molecular weight of 693.60 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-2-[(4R)-1,2,5-trifluoro-4-[5-[3-nitro-6-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-oxadiazol-2-yl]-4-phenylmethoxypentoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-2-[(4R)-1,2,5-trifluoro-4-[5-[3-nitro-6-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-oxadiazol-2-yl]-4-phenylmethoxypentoxy]propyl]carbamate
PubChem CID175456152
Molecular FormulaC29H33F6N5O8
Molecular Weight693.60 g/mol
Exact Mass693.22
IUPAC Nametert-butyl N-[2-methyl-2-[(4R)-1,2,5-trifluoro-4-[5-[3-nitro-6-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-oxadiazol-2-yl]-4-phenylmethoxypentoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(C)OC(F)C(F)C[C@@](CF)(OCc1ccccc1)c1nnc(-c2[nH]c(=O)c(C(F)(F)F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C29H33F6N5O8/c1-26(2,3)48-25(42)36-15-27(4,5)47-21(32)18(31)12-28(14-30,45-13-16-9-7-6-8-10-16)24-39-38-23(46-24)20-19(40(43)44)11-17(22(41)37-20)29(33,34)35/h6-11,18,21H,12-15H2,1-5H3,(H,36,42)(H,37,41)/t18?,21?,28-/m0/s1
InChIKeyMFIPYNPKBFLIQH-RYSAYUGBSA-N
XLogP6.08
TPSA171.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.60
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-methyl-2-[(4R)-1,2,5-trifluoro-4-[5-[3-nitro-6-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-oxadiazol-2-yl]-4-phenylmethoxypentoxy]propyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[6-oxo-2-[5-[(2R,9S)-1,1,1-trifluoro-9-hydroxy-2-phenylmethoxydecan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamate
CID 170193167
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate
CID 169136931
N-(2-methyl-3-phenylmethoxyhex-5-en-2-yl)-5-nitro-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine
CID 163376942
tert-butyl N-[6-[hydroxy(methoxy)methyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate
CID 170122815
tert-butyl N-[6-(2,2-dimethylpent-4-enoyl)-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate
CID 169136946
tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]carbamate
CID 126507716
benzyl 3-amino-5,5-difluoro-4-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 57065463
tert-butyl N-[6-(1-but-3-enylcyclobutanecarbonyl)-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate
CID 169136827
tert-butyl N-[2-[(3-nitroquinolin-4-yl)amino]ethyl]carbamate;ethane;methoxymethylbenzene
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tert-butyl N-[2-hydroxy-3-(4-nitro-3-phenylmethoxyanilino)propyl]carbamate
CID 23529481
tert-butyl N-[6-bromo-2-[5-[(2R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluoro-2-phenylmethoxynonan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 169126151
tert-butyl 2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-oxo-1H-pyridine-4-carboxylate
CID 67514232

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-2-[(4R)-1,2,5-trifluoro-4-[5-[3-nitro-6-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-oxadiazol-2-yl]-4-phenylmethoxypentoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-2-[(4R)-1,2,5-trifluoro-4-[5-[3-nitro-6-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-oxadiazol-2-yl]-4-phenylmethoxypentoxy]propyl]carbamate (CID 175456152) is tert-butyl N-[2-methyl-2-[(4R)-1,2,5-trifluoro-4-[5-[3-nitro-6-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-oxadiazol-2-yl]-4-phenylmethoxypentoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-2-[(4R)-1,2,5-trifluoro-4-[5-[3-nitro-6-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-oxadiazol-2-yl]-4-phenylmethoxypentoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-2-[(4R)-1,2,5-trifluoro-4-[5-[3-nitro-6-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-oxadiazol-2-yl]-4-phenylmethoxypentoxy]propyl]carbamate is CC(C)(C)OC(=O)NCC(C)(C)OC(F)C(F)C[C@@](CF)(OCc1ccccc1)c1nnc(-c2[nH]c(=O)c(C(F)(F)F)cc2[N+](=O)[O-])o1.
What is the InChIKey of tert-butyl N-[2-methyl-2-[(4R)-1,2,5-trifluoro-4-[5-[3-nitro-6-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-oxadiazol-2-yl]-4-phenylmethoxypentoxy]propyl]carbamate?
The InChIKey is MFIPYNPKBFLIQH-RYSAYUGBSA-N. The full InChI is InChI=1S/C29H33F6N5O8/c1-26(2,3)48-25(42)36-15-27(4,5)47-21(32)18(31)12-28(14-30,45-13-16-9-7-6-8-10-16)24-39-38-23(46-24)20-19(40(43)44)11-17(22(41)37-20)29(33,34)35/h6-11,18,21H,12-15H2,1-5H3,(H,36,42)(H,37,41)/t18?,21?,28-/m0/s1.
What are the key properties of tert-butyl N-[2-methyl-2-[(4R)-1,2,5-trifluoro-4-[5-[3-nitro-6-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-oxadiazol-2-yl]-4-phenylmethoxypentoxy]propyl]carbamate?
tert-butyl N-[2-methyl-2-[(4R)-1,2,5-trifluoro-4-[5-[3-nitro-6-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-oxadiazol-2-yl]-4-phenylmethoxypentoxy]propyl]carbamate has a molecular weight of 693.60 g/mol, XLogP of 6.08, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-2-[(4R)-1,2,5-trifluoro-4-[5-[3-nitro-6-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-1,3,4-oxadiazol-2-yl]-4-phenylmethoxypentoxy]propyl]carbamate is sourced from PubChem (CID 175456152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).