3-[2-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-N,N-dimethyl-2,3-dioxopropanamide

C25H28FN3O5 — CID 89382423

IUPAC3-[2-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-N,N-dimethyl-2,3-dioxopropanamide
SMILESCOc1cc(N)c(C(=O)C(=O)C(=O)N(C)C)cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H28FN3O5/c1-28(2)25(33)23(31)22(30)18-13-19(21(34-3)14-20(18)27)24(32)29-10-8-16(9-11-29)12-15-4-6-17(26)7-5-15/h4-7,13-14,16H,8-12,27H2,1-3H3
InChIKeyAUWWMGKNQUWZJY-UHFFFAOYSA-N
MW469.51 g/mol
LogP2.35
Rot. Bonds7

About 3-[2-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-N,N-dimethyl-2,3-dioxopropanamide

3-[2-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-N,N-dimethyl-2,3-dioxopropanamide (PubChem CID 89382423) has the molecular formula C25H28FN3O5 and a molecular weight of 469.51 g/mol. Its IUPAC name is 3-[2-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-N,N-dimethyl-2,3-dioxopropanamide.

Molecular Properties

Compound Name3-[2-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-N,N-dimethyl-2,3-dioxopropanamide
PubChem CID89382423
Molecular FormulaC25H28FN3O5
Molecular Weight469.51 g/mol
Exact Mass469.20
IUPAC Name3-[2-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-N,N-dimethyl-2,3-dioxopropanamide
SMILESCOc1cc(N)c(C(=O)C(=O)C(=O)N(C)C)cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H28FN3O5/c1-28(2)25(33)23(31)22(30)18-13-19(21(34-3)14-20(18)27)24(32)29-10-8-16(9-11-29)12-15-4-6-17(26)7-5-15/h4-7,13-14,16H,8-12,27H2,1-3H3
InChIKeyAUWWMGKNQUWZJY-UHFFFAOYSA-N
XLogP2.35
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[6-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-5-methoxy-2-benzothiophen-1-yl]-N,N-dimethyl-2-oxoacetamide
CID 71218220
2-[1-(cyanomethyl)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 89313580
2-[1-(cyanomethyl)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 10217847
N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-N-methyl-2-oxoacetamide
CID 11562294
N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methyl-2,3-dihydroindol-3-yl]-N-methyl-2-oxoacetamide
CID 71148719
(E)-3-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-2-methylphenyl]-2-oxohex-3-enoic acid;propane
CID 142243982
1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethane-1,2-dione
CID 20763739
1-[1-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydroindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione
CID 71179262
2-[6-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-methoxyimidazo[1,2-a]pyrimidin-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 71218048
2-[1-amino-6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 58907983
(2-amino-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43246100
ethyl 4-[2-[1-ethoxycarbonyloxy-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 69352161

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-N,N-dimethyl-2,3-dioxopropanamide?
The IUPAC name of 3-[2-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-N,N-dimethyl-2,3-dioxopropanamide (CID 89382423) is 3-[2-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-N,N-dimethyl-2,3-dioxopropanamide.
What is the SMILES notation for 3-[2-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-N,N-dimethyl-2,3-dioxopropanamide?
The canonical SMILES for 3-[2-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-N,N-dimethyl-2,3-dioxopropanamide is COc1cc(N)c(C(=O)C(=O)C(=O)N(C)C)cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 3-[2-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-N,N-dimethyl-2,3-dioxopropanamide?
The InChIKey is AUWWMGKNQUWZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O5/c1-28(2)25(33)23(31)22(30)18-13-19(21(34-3)14-20(18)27)24(32)29-10-8-16(9-11-29)12-15-4-6-17(26)7-5-15/h4-7,13-14,16H,8-12,27H2,1-3H3.
What are the key properties of 3-[2-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-N,N-dimethyl-2,3-dioxopropanamide?
3-[2-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-N,N-dimethyl-2,3-dioxopropanamide has a molecular weight of 469.51 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-N,N-dimethyl-2,3-dioxopropanamide is sourced from PubChem (CID 89382423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).