2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,3-diazinan-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid

C20H24F3N5O4 — CID 77282089

IUPAC2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,3-diazinan-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)CC(N2CCC[C@@H](N)C2)N(Cc2ccccc2C#N)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O2.C2HF3O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19;3-2(4,5)1(6)7/h2-3,5-6,15-16H,4,7-9,11-12,20H2,1H3;(H,6,7)/t15-,16?;/m1./s1
InChIKeyIWDJHYHASNOISE-PGZQCDFOSA-N
MW455.44 g/mol
LogP1.72
Rot. Bonds3

About 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,3-diazinan-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid

2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,3-diazinan-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 77282089) has the molecular formula C20H24F3N5O4 and a molecular weight of 455.44 g/mol. Its IUPAC name is 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,3-diazinan-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,3-diazinan-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID77282089
Molecular FormulaC20H24F3N5O4
Molecular Weight455.44 g/mol
Exact Mass455.18
IUPAC Name2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,3-diazinan-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)CC(N2CCC[C@@H](N)C2)N(Cc2ccccc2C#N)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O2.C2HF3O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19;3-2(4,5)1(6)7/h2-3,5-6,15-16H,4,7-9,11-12,20H2,1H3;(H,6,7)/t15-,16?;/m1./s1
InChIKeyIWDJHYHASNOISE-PGZQCDFOSA-N
XLogP1.72
TPSA130.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,3-diazinan-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 16658243
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile
CID 163841998
6-[[6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonitrile
CID 76974260
2-[[1-(cyclopentylmethyl)-3-propylpyrazol-5-yl]oxymethyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 162207233
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 68861286
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
CID 11487504
2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile;methane
CID 158966488
2-[[2-(3-aminopiperidin-1-yl)-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68625482
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11348315
2-[[7-(3-aminopiperidin-1-yl)-3-methyl-2-oxo-5-(trifluoromethyl)imidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 77473662
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(6-cyanocyclohexa-1,5-dien-1-yl)methyl]-2-hydroxy-3-methyl-6-oxo-2H-purin-1-yl]methyl]benzonitrile
CID 142202364
2-[[2-(3-aminopiperidin-1-yl)-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68623834

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,3-diazinan-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,3-diazinan-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 77282089) is 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,3-diazinan-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,3-diazinan-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,3-diazinan-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid is CN1C(=O)CC(N2CCC[C@@H](N)C2)N(Cc2ccccc2C#N)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,3-diazinan-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is IWDJHYHASNOISE-PGZQCDFOSA-N. The full InChI is InChI=1S/C18H23N5O2.C2HF3O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19;3-2(4,5)1(6)7/h2-3,5-6,15-16H,4,7-9,11-12,20H2,1H3;(H,6,7)/t15-,16?;/m1./s1.
What are the key properties of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,3-diazinan-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,3-diazinan-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 455.44 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,3-diazinan-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 77282089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).