N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide

C19H20F3N5O7 — CID 40815506

IUPACN-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESCC(=O)C1=NO[C@H](CNC(=O)C2CCN(c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C1
InChIInChI=1S/C19H20F3N5O7/c1-10(28)14-8-13(34-24-14)9-23-18(29)11-2-4-25(5-3-11)17-15(26(30)31)6-12(19(20,21)22)7-16(17)27(32)33/h6-7,11,13H,2-5,8-9H2,1H3,(H,23,29)/t13-/m0/s1
InChIKeyLUSWTDGRVZSZTE-ZDUSSCGKSA-N
MW487.39 g/mol
LogP2.59
Rot. Bonds7

About N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide

N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 40815506) has the molecular formula C19H20F3N5O7 and a molecular weight of 487.39 g/mol. Its IUPAC name is N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
PubChem CID40815506
Molecular FormulaC19H20F3N5O7
Molecular Weight487.39 g/mol
Exact Mass487.13
IUPAC NameN-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESCC(=O)C1=NO[C@H](CNC(=O)C2CCN(c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C1
InChIInChI=1S/C19H20F3N5O7/c1-10(28)14-8-13(34-24-14)9-23-18(29)11-2-4-25(5-3-11)17-15(26(30)31)6-12(19(20,21)22)7-16(17)27(32)33/h6-7,11,13H,2-5,8-9H2,1H3,(H,23,29)/t13-/m0/s1
InChIKeyLUSWTDGRVZSZTE-ZDUSSCGKSA-N
XLogP2.59
TPSA157.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

ethyl (5S)-5-[[[1-(4-nitrophenyl)piperidine-4-carbonyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 7082156
N-[2-(ethylamino)ethyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 119506614
1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 5161589
N-(3-aminopropyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 119406552
N-[(4-methoxyphenyl)methyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 25354339
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine
CID 133317841
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-ethoxypiperidine
CID 133271270
ethyl (5R)-5-[[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 7085808
1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 26795651
N-(3-methylbutan-2-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43001849
N-(4-methylcyclohexyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43000187
N-(4-methylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26577535

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 40815506) is N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide is CC(=O)C1=NO[C@H](CNC(=O)C2CCN(c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C1.
What is the InChIKey of N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The InChIKey is LUSWTDGRVZSZTE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20F3N5O7/c1-10(28)14-8-13(34-24-14)9-23-18(29)11-2-4-25(5-3-11)17-15(26(30)31)6-12(19(20,21)22)7-16(17)27(32)33/h6-7,11,13H,2-5,8-9H2,1H3,(H,23,29)/t13-/m0/s1.
What are the key properties of N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 487.39 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 40815506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).