2-[1-[4-[[(3E)-4-aminooxy-2-methylpenta-1,3-dien-3-yl]carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide

C28H36FN5O3 — CID 89362254

IUPAC2-[1-[4-[[(3E)-4-aminooxy-2-methylpenta-1,3-dien-3-yl]carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide
SMILESC=C(C)/C(NC(=O)Nc1ccc(N2CCC(C(C(=O)NCC)c3ccccc3)CC2)c(F)c1)=C(/C)ON
InChIInChI=1S/C28H36FN5O3/c1-5-31-27(35)25(20-9-7-6-8-10-20)21-13-15-34(16-14-21)24-12-11-22(17-23(24)29)32-28(36)33-26(18(2)3)19(4)37-30/h6-12,17,21,25H,2,5,13-16,30H2,1,3-4H3,(H,31,35)(H2,32,33,36)/b26-19+
InChIKeyZOFZLLRYBHDFSA-LGUFXXKBSA-N
MW509.63 g/mol
LogP4.78
Rot. Bonds9

About 2-[1-[4-[[(3E)-4-aminooxy-2-methylpenta-1,3-dien-3-yl]carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide

2-[1-[4-[[(3E)-4-aminooxy-2-methylpenta-1,3-dien-3-yl]carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide (PubChem CID 89362254) has the molecular formula C28H36FN5O3 and a molecular weight of 509.63 g/mol. Its IUPAC name is 2-[1-[4-[[(3E)-4-aminooxy-2-methylpenta-1,3-dien-3-yl]carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide.

Molecular Properties

Compound Name2-[1-[4-[[(3E)-4-aminooxy-2-methylpenta-1,3-dien-3-yl]carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide
PubChem CID89362254
Molecular FormulaC28H36FN5O3
Molecular Weight509.63 g/mol
Exact Mass509.28
IUPAC Name2-[1-[4-[[(3E)-4-aminooxy-2-methylpenta-1,3-dien-3-yl]carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide
SMILESC=C(C)/C(NC(=O)Nc1ccc(N2CCC(C(C(=O)NCC)c3ccccc3)CC2)c(F)c1)=C(/C)ON
InChIInChI=1S/C28H36FN5O3/c1-5-31-27(35)25(20-9-7-6-8-10-20)21-13-15-34(16-14-21)24-12-11-22(17-23(24)29)32-28(36)33-26(18(2)3)19(4)37-30/h6-12,17,21,25H,2,5,13-16,30H2,1,3-4H3,(H,31,35)(H2,32,33,36)/b26-19+
InChIKeyZOFZLLRYBHDFSA-LGUFXXKBSA-N
XLogP4.78
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-2-propylpentanamide
CID 16667137
2-[1-[4-[(2-cyclohexylacetyl)amino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide
CID 16667140
N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]-2-ethylbutanamide
CID 16667330
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide
CID 58870638
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea
CID 47264829
(2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide
CID 79024792
(2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-methylpentanamide
CID 61174610
N-[4-[4-[(1R)-2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide
CID 25152075
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110911319
N-[4-(azepan-1-yl)-3-fluorophenyl]acetamide
CID 155741497
N,N-diethyl-2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetamide
CID 69324257
N-ethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 25152076

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[(3E)-4-aminooxy-2-methylpenta-1,3-dien-3-yl]carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide?
The IUPAC name of 2-[1-[4-[[(3E)-4-aminooxy-2-methylpenta-1,3-dien-3-yl]carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide (CID 89362254) is 2-[1-[4-[[(3E)-4-aminooxy-2-methylpenta-1,3-dien-3-yl]carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide.
What is the SMILES notation for 2-[1-[4-[[(3E)-4-aminooxy-2-methylpenta-1,3-dien-3-yl]carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide?
The canonical SMILES for 2-[1-[4-[[(3E)-4-aminooxy-2-methylpenta-1,3-dien-3-yl]carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide is C=C(C)/C(NC(=O)Nc1ccc(N2CCC(C(C(=O)NCC)c3ccccc3)CC2)c(F)c1)=C(/C)ON.
What is the InChIKey of 2-[1-[4-[[(3E)-4-aminooxy-2-methylpenta-1,3-dien-3-yl]carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide?
The InChIKey is ZOFZLLRYBHDFSA-LGUFXXKBSA-N. The full InChI is InChI=1S/C28H36FN5O3/c1-5-31-27(35)25(20-9-7-6-8-10-20)21-13-15-34(16-14-21)24-12-11-22(17-23(24)29)32-28(36)33-26(18(2)3)19(4)37-30/h6-12,17,21,25H,2,5,13-16,30H2,1,3-4H3,(H,31,35)(H2,32,33,36)/b26-19+.
What are the key properties of 2-[1-[4-[[(3E)-4-aminooxy-2-methylpenta-1,3-dien-3-yl]carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide?
2-[1-[4-[[(3E)-4-aminooxy-2-methylpenta-1,3-dien-3-yl]carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide has a molecular weight of 509.63 g/mol, XLogP of 4.78, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[(3E)-4-aminooxy-2-methylpenta-1,3-dien-3-yl]carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide is sourced from PubChem (CID 89362254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).