1-[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylic acid

C15H13BrF3N3O2 — CID 21003304

IUPAC1-[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2nc(C(F)(F)F)nc3ccc(Br)cc23)C1
InChIInChI=1S/C15H13BrF3N3O2/c16-9-3-4-11-10(6-9)12(21-14(20-11)15(17,18)19)22-5-1-2-8(7-22)13(23)24/h3-4,6,8H,1-2,5,7H2,(H,23,24)
InChIKeyNHJOUYIJHNYTSM-UHFFFAOYSA-N
MW404.19 g/mol
LogP3.71
Rot. Bonds2

About 1-[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylic acid

1-[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylic acid (PubChem CID 21003304) has the molecular formula C15H13BrF3N3O2 and a molecular weight of 404.19 g/mol. Its IUPAC name is 1-[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylic acid
PubChem CID21003304
Molecular FormulaC15H13BrF3N3O2
Molecular Weight404.19 g/mol
Exact Mass403.01
IUPAC Name1-[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2nc(C(F)(F)F)nc3ccc(Br)cc23)C1
InChIInChI=1S/C15H13BrF3N3O2/c16-9-3-4-11-10(6-9)12(21-14(20-11)15(17,18)19)22-5-1-2-8(7-22)13(23)24/h3-4,6,8H,1-2,5,7H2,(H,23,24)
InChIKeyNHJOUYIJHNYTSM-UHFFFAOYSA-N
XLogP3.71
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.19
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 21003589
ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate
CID 56731130
1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid
CID 117008239
1-[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]piperidine-4-carboxamide
CID 21003576
1-[8-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]piperidine-3-carboxylic acid
CID 155406462
1-[3-(4-bromo-2-fluorophenoxy)pyrazin-2-yl]piperidine-3-carboxylic acid
CID 112707802
1-(6-methoxyquinazolin-4-yl)piperidine-3-carboxylic acid
CID 21002829
2-[1-(6-bromoquinazolin-4-yl)piperidin-3-yl]acetamide
CID 133356012
6-methoxy-4-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]-2-(trifluoromethyl)quinazoline
CID 126797921
1-[4-(4-bromophenyl)-3-oxopyrazin-2-yl]piperidine-3-carboxylic acid
CID 112707721
(3R)-1-(6-bromoquinolin-2-yl)-N-methylpiperidine-3-carboxamide
CID 95775268
(3S)-1-(6-aminoquinoxalin-2-yl)piperidine-3-carboxylic acid
CID 97168760

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylic acid (CID 21003304) is 1-[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(c2nc(C(F)(F)F)nc3ccc(Br)cc23)C1.
What is the InChIKey of 1-[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is NHJOUYIJHNYTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3N3O2/c16-9-3-4-11-10(6-9)12(21-14(20-11)15(17,18)19)22-5-1-2-8(7-22)13(23)24/h3-4,6,8H,1-2,5,7H2,(H,23,24).
What are the key properties of 1-[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylic acid?
1-[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylic acid has a molecular weight of 404.19 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 21003304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).