4-benzyl-1-[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]piperidine-4-carboxylic acid

C22H20F3N3O3 — CID 140551089

IUPAC4-benzyl-1-[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2)CCN(c2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)CC1
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)15-6-7-16-17(12-15)26-20(27-18(16)29)28-10-8-21(9-11-28,19(30)31)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,30,31)(H,26,27,29)
InChIKeyMHIMBESQKORDCE-UHFFFAOYSA-N
MW431.41 g/mol
LogP3.86
Rot. Bonds4

About 4-benzyl-1-[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]piperidine-4-carboxylic acid

4-benzyl-1-[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]piperidine-4-carboxylic acid (PubChem CID 140551089) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 4-benzyl-1-[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-1-[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]piperidine-4-carboxylic acid
PubChem CID140551089
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name4-benzyl-1-[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2)CCN(c2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)CC1
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)15-6-7-16-17(12-15)26-20(27-18(16)29)28-10-8-21(9-11-28,19(30)31)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,30,31)(H,26,27,29)
InChIKeyMHIMBESQKORDCE-UHFFFAOYSA-N
XLogP3.86
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-1-(7-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylic acid
CID 140551085
4-benzyl-1-(6-methoxy-4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxylic acid
CID 137106063
N,4-dibenzyl-1-(4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxamide
CID 135894292
4-benzyl-N-cyclopentyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxamide
CID 135923305
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide;4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylic acid
CID 158805663
4-benzyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-4-carboxylic acid
CID 22240979
(2-carbamoyloxolan-3-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate
CID 136654213
(3-carbamoyl-5,7-difluoro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate
CID 136594235
2-(3,3-difluorocyclopentyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 137054048
1-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-N-phenylpiperidine-4-carboxamide
CID 154747536
2-(2,2-dimethylpropyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 137233002
1-benzylcyclopropane-1-carboxylic acid
CID 562561

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 4-benzyl-1-[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]piperidine-4-carboxylic acid (CID 140551089) is 4-benzyl-1-[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-benzyl-1-[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-benzyl-1-[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]piperidine-4-carboxylic acid is O=C(O)C1(Cc2ccccc2)CCN(c2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)CC1.
What is the InChIKey of 4-benzyl-1-[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is MHIMBESQKORDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c23-22(24,25)15-6-7-16-17(12-15)26-20(27-18(16)29)28-10-8-21(9-11-28,19(30)31)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,30,31)(H,26,27,29).
What are the key properties of 4-benzyl-1-[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]piperidine-4-carboxylic acid?
4-benzyl-1-[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 431.41 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 140551089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).