tert-butyl N-[2-[2-fluoro-4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-yl]carbamate

C25H26FN3O4 — CID 139271244

IUPACtert-butyl N-[2-[2-fluoro-4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1ccc(-c2ncc([N+](=O)[O-])cc2-c2ccccc2)cc1F
InChIInChI=1S/C25H26FN3O4/c1-24(2,3)33-23(30)28-25(4,5)20-12-11-17(13-21(20)26)22-19(16-9-7-6-8-10-16)14-18(15-27-22)29(31)32/h6-15H,1-5H3,(H,28,30)
InChIKeyXFUBVLRWTXFGNZ-UHFFFAOYSA-N
MW451.50 g/mol
LogP6.22
Rot. Bonds5

About tert-butyl N-[2-[2-fluoro-4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-yl]carbamate

tert-butyl N-[2-[2-fluoro-4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-yl]carbamate (PubChem CID 139271244) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is tert-butyl N-[2-[2-fluoro-4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-fluoro-4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-yl]carbamate
PubChem CID139271244
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Nametert-butyl N-[2-[2-fluoro-4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1ccc(-c2ncc([N+](=O)[O-])cc2-c2ccccc2)cc1F
InChIInChI=1S/C25H26FN3O4/c1-24(2,3)33-23(30)28-25(4,5)20-12-11-17(13-21(20)26)22-19(16-9-7-6-8-10-16)14-18(15-27-22)29(31)32/h6-15H,1-5H3,(H,28,30)
InChIKeyXFUBVLRWTXFGNZ-UHFFFAOYSA-N
XLogP6.22
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]ethyl]carbamate
CID 140840542
2-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-ylcarbamic acid
CID 121438934
tert-butyl N-[2-[5-(3-chloro-5-nitro-2-pyridinyl)-2-pyridinyl]propan-2-yl]carbamate
CID 139271472
tert-butyl N-[2-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]propan-2-yl]carbamate
CID 121449253
[(2-methylpropan-2-yl)oxycarbonylamino] 2-methyl-5-nitro-3-phenylbenzoate
CID 91195538
tert-butyl N-[[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]methyl]carbamate
CID 121449320
tert-butyl N-[1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]cyclopropyl]carbamate
CID 140840550
3,5-dinitro-2-phenylpyridine
CID 14948543
3-methyl-5-nitro-2-(2-phenylphenyl)pyridine
CID 86690158
tert-butyl N-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]carbamate
CID 91123393
tert-butyl N-[2-(4-methyl-3-nitrophenyl)phenyl]carbamate
CID 174738872
tert-butyl N-[N'-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
CID 134228100

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-fluoro-4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-fluoro-4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-yl]carbamate (CID 139271244) is tert-butyl N-[2-[2-fluoro-4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-fluoro-4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-fluoro-4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)c1ccc(-c2ncc([N+](=O)[O-])cc2-c2ccccc2)cc1F.
What is the InChIKey of tert-butyl N-[2-[2-fluoro-4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-yl]carbamate?
The InChIKey is XFUBVLRWTXFGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-24(2,3)33-23(30)28-25(4,5)20-12-11-17(13-21(20)26)22-19(16-9-7-6-8-10-16)14-18(15-27-22)29(31)32/h6-15H,1-5H3,(H,28,30).
What are the key properties of tert-butyl N-[2-[2-fluoro-4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-yl]carbamate?
tert-butyl N-[2-[2-fluoro-4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-yl]carbamate has a molecular weight of 451.50 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-fluoro-4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 139271244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).