N-[[1-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-4-phenylpiperidin-4-yl]methyl]prop-2-enamide

C24H26FN3O3 — CID 154875522

IUPACN-[[1-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-4-phenylpiperidin-4-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCC1(c2ccccc2)CCN(C(=O)C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C24H26FN3O3/c1-2-21(29)27-17-24(19-6-4-3-5-7-19)12-14-28(15-13-24)23(31)22(30)26-16-18-8-10-20(25)11-9-18/h2-11H,1,12-17H2,(H,26,30)(H,27,29)
InChIKeyLKHPOMGWCYYFPE-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.30
Rot. Bonds6

About N-[[1-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-4-phenylpiperidin-4-yl]methyl]prop-2-enamide

N-[[1-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-4-phenylpiperidin-4-yl]methyl]prop-2-enamide (PubChem CID 154875522) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[[1-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-4-phenylpiperidin-4-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[1-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-4-phenylpiperidin-4-yl]methyl]prop-2-enamide
PubChem CID154875522
Molecular FormulaC24H26FN3O3
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC NameN-[[1-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-4-phenylpiperidin-4-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCC1(c2ccccc2)CCN(C(=O)C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C24H26FN3O3/c1-2-21(29)27-17-24(19-6-4-3-5-7-19)12-14-28(15-13-24)23(31)22(30)26-16-18-8-10-20(25)11-9-18/h2-11H,1,12-17H2,(H,26,30)(H,27,29)
InChIKeyLKHPOMGWCYYFPE-UHFFFAOYSA-N
XLogP2.30
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[4-(hydroxymethyl)-4-phenylpiperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 166404584
N-[[4-phenyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide
CID 166418852
N-[[1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]-4-phenylpiperidin-4-yl]methyl]prop-2-enamide
CID 154875609
N-[[1-(1-ethyl-6-oxopiperidine-3-carbonyl)-4-phenylpiperidin-4-yl]methyl]prop-2-enamide
CID 154875467
ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]piperazine-1-carboxylate
CID 108530680
2-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-2-oxoacetamide
CID 108529654
N-benzyl-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetamide
CID 44901827
N-[(4-fluorophenyl)methyl]-1-phenylcyclopropane-1-carboxamide
CID 2540117
N-[[4-[3-(3,5-difluorophenyl)-3-fluoropyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 166403662
2-[(R)-(4-fluorophenyl)methylsulfinyl]-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 95763756
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[(4-methylphenyl)methyl]urea
CID 113214301
N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 27453065

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-4-phenylpiperidin-4-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[1-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-4-phenylpiperidin-4-yl]methyl]prop-2-enamide (CID 154875522) is N-[[1-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-4-phenylpiperidin-4-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[1-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-4-phenylpiperidin-4-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[1-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-4-phenylpiperidin-4-yl]methyl]prop-2-enamide is C=CC(=O)NCC1(c2ccccc2)CCN(C(=O)C(=O)NCc2ccc(F)cc2)CC1.
What is the InChIKey of N-[[1-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-4-phenylpiperidin-4-yl]methyl]prop-2-enamide?
The InChIKey is LKHPOMGWCYYFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3/c1-2-21(29)27-17-24(19-6-4-3-5-7-19)12-14-28(15-13-24)23(31)22(30)26-16-18-8-10-20(25)11-9-18/h2-11H,1,12-17H2,(H,26,30)(H,27,29).
What are the key properties of N-[[1-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-4-phenylpiperidin-4-yl]methyl]prop-2-enamide?
N-[[1-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-4-phenylpiperidin-4-yl]methyl]prop-2-enamide has a molecular weight of 423.49 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-4-phenylpiperidin-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 154875522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).