2-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one

C21H20F4N4O — CID 57425454

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
SMILESN[C@@H]1CCCN(c2nc3ccc(F)cc3c(=O)n2Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C21H20F4N4O/c22-14-7-8-18-16(10-14)19(30)29(20(27-18)28-9-3-5-15(26)12-28)11-13-4-1-2-6-17(13)21(23,24)25/h1-2,4,6-8,10,15H,3,5,9,11-12,26H2/t15-/m1/s1
InChIKeyQVEOGGYGCHHHHK-OAHLLOKOSA-N
MW420.41 g/mol
LogP3.53
Rot. Bonds3

About 2-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one

2-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one (PubChem CID 57425454) has the molecular formula C21H20F4N4O and a molecular weight of 420.41 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
PubChem CID57425454
Molecular FormulaC21H20F4N4O
Molecular Weight420.41 g/mol
Exact Mass420.16
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
SMILESN[C@@H]1CCCN(c2nc3ccc(F)cc3c(=O)n2Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C21H20F4N4O/c22-14-7-8-18-16(10-14)19(30)29(20(27-18)28-9-3-5-15(26)12-28)11-13-4-1-2-6-17(13)21(23,24)25/h1-2,4,6-8,10,15H,3,5,9,11-12,26H2/t15-/m1/s1
InChIKeyQVEOGGYGCHHHHK-OAHLLOKOSA-N
XLogP3.53
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(3-aminopiperidin-1-yl)-6-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile
CID 68638333
8-[(3R)-3-aminopiperidin-1-yl]-7-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 142901082
8-(3-aminopiperidin-1-yl)-3-benzyl-7-[(2,5-difluorophenyl)methyl]purine-2,6-dione
CID 22508635
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-7-fluoro-5-methylimidazo[4,5-c]quinolin-4-one;hydrochloride
CID 71458240
3-[(2-aminophenyl)methyl]-2-[(3R)-3-aminopiperidin-1-yl]-6,8-dichloroquinazolin-4-one
CID 70341723
1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-amine;hydrochloride
CID 119909959
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile
CID 57385071
2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-5-fluorobenzonitrile
CID 11256457
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;hydrochloride
CID 57386863
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11348315
2-[[2-(3-aminopiperidin-1-yl)-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68625482
2-[[2-(3-aminopiperidin-1-yl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzonitrile
CID 21054401

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one (CID 57425454) is 2-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one is N[C@@H]1CCCN(c2nc3ccc(F)cc3c(=O)n2Cc2ccccc2C(F)(F)F)C1.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?
The InChIKey is QVEOGGYGCHHHHK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20F4N4O/c22-14-7-8-18-16(10-14)19(30)29(20(27-18)28-9-3-5-15(26)12-28)11-13-4-1-2-6-17(13)21(23,24)25/h1-2,4,6-8,10,15H,3,5,9,11-12,26H2/t15-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?
2-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one has a molecular weight of 420.41 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one is sourced from PubChem (CID 57425454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).