1-[2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

C17H22F3N6O4+ — CID 75355206

IUPAC1-[2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESCN1C(=O)C2C(=NC=[N+]2CC(=O)N2CCC(C(=O)NCC(F)(F)F)CC2)N(C)C1=O
InChIInChI=1S/C17H21F3N6O4/c1-23-13-12(15(29)24(2)16(23)30)26(9-22-13)7-11(27)25-5-3-10(4-6-25)14(28)21-8-17(18,19)20/h9-10,12H,3-8H2,1-2H3/p+1
InChIKeyDPOUVHYLBGEKMS-UHFFFAOYSA-O
MW431.40 g/mol
LogP-0.75
Rot. Bonds4

About 1-[2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

1-[2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (PubChem CID 75355206) has the molecular formula C17H22F3N6O4+ and a molecular weight of 431.40 g/mol. Its IUPAC name is 1-[2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
PubChem CID75355206
Molecular FormulaC17H22F3N6O4+
Molecular Weight431.40 g/mol
Exact Mass431.16
IUPAC Name1-[2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESCN1C(=O)C2C(=NC=[N+]2CC(=O)N2CCC(C(=O)NCC(F)(F)F)CC2)N(C)C1=O
InChIInChI=1S/C17H21F3N6O4/c1-23-13-12(15(29)24(2)16(23)30)26(9-22-13)7-11(27)25-5-3-10(4-6-25)14(28)21-8-17(18,19)20/h9-10,12H,3-8H2,1-2H3/p+1
InChIKeyDPOUVHYLBGEKMS-UHFFFAOYSA-O
XLogP-0.75
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide
CID 73282321
N-(cyclohexylmethyl)-3-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
CID 73389739
1-[[1,3-dimethyl-2,6-dioxo-7-(3-oxobutan-2-yl)-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide
CID 74443562
1-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide
CID 74443569
2-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-1-yl]acetamide
CID 78200604
1-(3-Methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)piperidine-4-carboxamide
CID 78201362
1-(7-Hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperidine-4-carboxamide
CID 78201474
1-[3-Methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperidine-4-carboxamide
CID 78201530
1-(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide
CID 78202146
2-[1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
CID 78203332
1-(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide
CID 78204399
1-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-4-carboxamide
CID 78349613

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (CID 75355206) is 1-[2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is CN1C(=O)C2C(=NC=[N+]2CC(=O)N2CCC(C(=O)NCC(F)(F)F)CC2)N(C)C1=O.
What is the InChIKey of 1-[2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The InChIKey is DPOUVHYLBGEKMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21F3N6O4/c1-23-13-12(15(29)24(2)16(23)30)26(9-22-13)7-11(27)25-5-3-10(4-6-25)14(28)21-8-17(18,19)20/h9-10,12H,3-8H2,1-2H3/p+1.
What are the key properties of 1-[2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
1-[2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide has a molecular weight of 431.40 g/mol, XLogP of -0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is sourced from PubChem (CID 75355206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).