N-[4-fluoro-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine

C20H15FN4O3 — CID 162625233

IUPACN-[4-fluoro-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(Nc2ccc(F)cc2C2=N[C@@H](c3ccccc3)CO2)nc1
InChIInChI=1S/C20H15FN4O3/c21-14-6-8-17(23-19-9-7-15(11-22-19)25(26)27)16(10-14)20-24-18(12-28-20)13-4-2-1-3-5-13/h1-11,18H,12H2,(H,22,23)/t18-/m1/s1
InChIKeyUQXPUOQCAYBVKF-GOSISDBHSA-N
MW378.36 g/mol
LogP4.39
Rot. Bonds5

About N-[4-fluoro-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine

N-[4-fluoro-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine (PubChem CID 162625233) has the molecular formula C20H15FN4O3 and a molecular weight of 378.36 g/mol. Its IUPAC name is N-[4-fluoro-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[4-fluoro-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine
PubChem CID162625233
Molecular FormulaC20H15FN4O3
Molecular Weight378.36 g/mol
Exact Mass378.11
IUPAC NameN-[4-fluoro-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(Nc2ccc(F)cc2C2=N[C@@H](c3ccccc3)CO2)nc1
InChIInChI=1S/C20H15FN4O3/c21-14-6-8-17(23-19-9-7-15(11-22-19)25(26)27)16(10-14)20-24-18(12-28-20)13-4-2-1-3-5-13/h1-11,18H,12H2,(H,22,23)/t18-/m1/s1
InChIKeyUQXPUOQCAYBVKF-GOSISDBHSA-N
XLogP4.39
TPSA89.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[2-[(4s)-4-Phenyl-4,5-dihydrooxazol-2-yl]-phenylamino]-5-fluoropyridine
CID 162625216
N-[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-N-(2-nitrophenyl)thiohydroxylamine
CID 91607744
N-(2-nitrophenyl)-2-phenylmethoxy-5-(trifluoromethyl)pyrimidin-4-amine
CID 141709878
N-(3-nitrophenyl)-2-phenylmethoxy-5-(trifluoromethyl)pyrimidin-4-amine
CID 141709896
N-(4-nitrophenyl)-2-phenylmethoxy-5-(trifluoromethyl)pyrimidin-4-amine
CID 141709940
(3S)-4-(5-nitro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]morpholine
CID 153404142
[4-[[6-(5-Fluoro-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate
CID 171493890
[4-[(5-Fluoro-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate
CID 171494935
[4-[[5-(4-Fluorophenyl)-2-nitro-3-pyridinyl]amino]phenyl]methyl acetate
CID 177316676
N-(3-nitropyrid-2-yl)-l-phenylalanine benzyl ester
CID 71565365
N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]pyridin-2-amine
CID 101465718
5-Nitro-2-[2-[(4s)-4-t-butyl-4,5-dihydrooxazol-2-yl]-phenylamino]pyridine
CID 162625218

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[4-fluoro-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine (CID 162625233) is N-[4-fluoro-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[4-fluoro-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[4-fluoro-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(Nc2ccc(F)cc2C2=N[C@@H](c3ccccc3)CO2)nc1.
What is the InChIKey of N-[4-fluoro-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine?
The InChIKey is UQXPUOQCAYBVKF-GOSISDBHSA-N. The full InChI is InChI=1S/C20H15FN4O3/c21-14-6-8-17(23-19-9-7-15(11-22-19)25(26)27)16(10-14)20-24-18(12-28-20)13-4-2-1-3-5-13/h1-11,18H,12H2,(H,22,23)/t18-/m1/s1.
What are the key properties of N-[4-fluoro-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine?
N-[4-fluoro-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine has a molecular weight of 378.36 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 162625233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).