N-[[4-[3-methyl-6-(trifluoromethyl)-5,6-dihydro-2H-1,3-oxazin-3-ium-2-yl]phenyl]methyl]-N-phenyl-4-propanoylpiperazine-1-carboxamide

C27H32F3N4O3+ — CID 162598347

IUPACN-[[4-[3-methyl-6-(trifluoromethyl)-5,6-dihydro-2H-1,3-oxazin-3-ium-2-yl]phenyl]methyl]-N-phenyl-4-propanoylpiperazine-1-carboxamide
SMILESCCC(=O)N1CCN(C(=O)N(Cc2ccc(C3OC(C(F)(F)F)CC=[N+]3C)cc2)c2ccccc2)CC1
InChIInChI=1S/C27H32F3N4O3/c1-3-24(35)32-15-17-33(18-16-32)26(36)34(22-7-5-4-6-8-22)19-20-9-11-21(12-10-20)25-31(2)14-13-23(37-25)27(28,29)30/h4-12,14,23,25H,3,13,15-19H2,1-2H3/q+1
InChIKeyPVWBGXHWFQIBKR-UHFFFAOYSA-N
MW517.57 g/mol
LogP4.43
Rot. Bonds5

About N-[[4-[3-methyl-6-(trifluoromethyl)-5,6-dihydro-2H-1,3-oxazin-3-ium-2-yl]phenyl]methyl]-N-phenyl-4-propanoylpiperazine-1-carboxamide

N-[[4-[3-methyl-6-(trifluoromethyl)-5,6-dihydro-2H-1,3-oxazin-3-ium-2-yl]phenyl]methyl]-N-phenyl-4-propanoylpiperazine-1-carboxamide (PubChem CID 162598347) has the molecular formula C27H32F3N4O3+ and a molecular weight of 517.57 g/mol. Its IUPAC name is N-[[4-[3-methyl-6-(trifluoromethyl)-5,6-dihydro-2H-1,3-oxazin-3-ium-2-yl]phenyl]methyl]-N-phenyl-4-propanoylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[3-methyl-6-(trifluoromethyl)-5,6-dihydro-2H-1,3-oxazin-3-ium-2-yl]phenyl]methyl]-N-phenyl-4-propanoylpiperazine-1-carboxamide
PubChem CID162598347
Molecular FormulaC27H32F3N4O3+
Molecular Weight517.57 g/mol
Exact Mass517.24
IUPAC NameN-[[4-[3-methyl-6-(trifluoromethyl)-5,6-dihydro-2H-1,3-oxazin-3-ium-2-yl]phenyl]methyl]-N-phenyl-4-propanoylpiperazine-1-carboxamide
SMILESCCC(=O)N1CCN(C(=O)N(Cc2ccc(C3OC(C(F)(F)F)CC=[N+]3C)cc2)c2ccccc2)CC1
InChIInChI=1S/C27H32F3N4O3/c1-3-24(35)32-15-17-33(18-16-32)26(36)34(22-7-5-4-6-8-22)19-20-9-11-21(12-10-20)25-31(2)14-13-23(37-25)27(28,29)30/h4-12,14,23,25H,3,13,15-19H2,1-2H3/q+1
InChIKeyPVWBGXHWFQIBKR-UHFFFAOYSA-N
XLogP4.43
TPSA56.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[[4-[3-methyl-6-(trifluoromethyl)-5,6-dihydro-2H-1,3-oxazin-3-ium-2-yl]phenyl]methyl]-N-phenyl-4-propanoylpiperazine-1-carboxamide with MolForge

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Related Compounds

1-Methyl-6-(4-phenylpiperazin-1-yl)-4-[(3,4,5-trifluorophenyl)methoxy]pyrimidin-2-one
CID 121448461
1-ethyl-N-phenyl-N-[[4-[2-(trifluoromethyl)-6H-1,3,4-oxadiazin-6-yl]phenyl]methyl]piperidine-4-carboxamide
CID 145239567
4-(2-hydroxy-2-methylpropyl)-N-[[4-[3-methyl-2-(trifluoromethyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide
CID 167496726
N-[[4-[amino-(1-amino-2,2,2-trifluoroethoxy)methyl]-2-fluorophenyl]methyl]-4-ethyl-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 169670316
3,3,3-trifluoroprop-1-en-2-yl N-methyl-4-[(N-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)anilino)methyl]benzenecarboximidate
CID 171832063
4-[2-(4-methylanilino)-2-oxoethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide
CID 24612904
4-phenyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide
CID 41199848
N-[[4-(aminomethoxymethyl)phenyl]methyl]-N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)piperazine-1-carboxamide
CID 156730151
N-phenyl-N-[[4-[4-(trifluoromethyl)-1-oxa-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]methyl]piperazine-1-carboxamide
CID 162598346
4-tert-butyl-N-[[4-[3-methyl-5-(trifluoromethyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide
CID 162598391
1-Methyl-7-(methylideneamino)-6-(methyliminomethyl)-4-[3-(1-phenylbutoxymethyl)phenyl]-2,3-dihydro-1,4-diazepin-5-one
CID 145396152
N-[[4-(aminomethoxymethyl)phenyl]methyl]-N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)piperazine-1-carboxamide;ethane;molecular hydrogen
CID 156730150

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-methyl-6-(trifluoromethyl)-5,6-dihydro-2H-1,3-oxazin-3-ium-2-yl]phenyl]methyl]-N-phenyl-4-propanoylpiperazine-1-carboxamide?
The IUPAC name of N-[[4-[3-methyl-6-(trifluoromethyl)-5,6-dihydro-2H-1,3-oxazin-3-ium-2-yl]phenyl]methyl]-N-phenyl-4-propanoylpiperazine-1-carboxamide (CID 162598347) is N-[[4-[3-methyl-6-(trifluoromethyl)-5,6-dihydro-2H-1,3-oxazin-3-ium-2-yl]phenyl]methyl]-N-phenyl-4-propanoylpiperazine-1-carboxamide.
What is the SMILES notation for N-[[4-[3-methyl-6-(trifluoromethyl)-5,6-dihydro-2H-1,3-oxazin-3-ium-2-yl]phenyl]methyl]-N-phenyl-4-propanoylpiperazine-1-carboxamide?
The canonical SMILES for N-[[4-[3-methyl-6-(trifluoromethyl)-5,6-dihydro-2H-1,3-oxazin-3-ium-2-yl]phenyl]methyl]-N-phenyl-4-propanoylpiperazine-1-carboxamide is CCC(=O)N1CCN(C(=O)N(Cc2ccc(C3OC(C(F)(F)F)CC=[N+]3C)cc2)c2ccccc2)CC1.
What is the InChIKey of N-[[4-[3-methyl-6-(trifluoromethyl)-5,6-dihydro-2H-1,3-oxazin-3-ium-2-yl]phenyl]methyl]-N-phenyl-4-propanoylpiperazine-1-carboxamide?
The InChIKey is PVWBGXHWFQIBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N4O3/c1-3-24(35)32-15-17-33(18-16-32)26(36)34(22-7-5-4-6-8-22)19-20-9-11-21(12-10-20)25-31(2)14-13-23(37-25)27(28,29)30/h4-12,14,23,25H,3,13,15-19H2,1-2H3/q+1.
What are the key properties of N-[[4-[3-methyl-6-(trifluoromethyl)-5,6-dihydro-2H-1,3-oxazin-3-ium-2-yl]phenyl]methyl]-N-phenyl-4-propanoylpiperazine-1-carboxamide?
N-[[4-[3-methyl-6-(trifluoromethyl)-5,6-dihydro-2H-1,3-oxazin-3-ium-2-yl]phenyl]methyl]-N-phenyl-4-propanoylpiperazine-1-carboxamide has a molecular weight of 517.57 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-methyl-6-(trifluoromethyl)-5,6-dihydro-2H-1,3-oxazin-3-ium-2-yl]phenyl]methyl]-N-phenyl-4-propanoylpiperazine-1-carboxamide is sourced from PubChem (CID 162598347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).