2-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-3H-quinazolin-4-one

C16H18F3N3O — CID 171102066

IUPAC2-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-3H-quinazolin-4-one
SMILESC[C@H]1CCCN(Cc2nc3c(C(F)(F)F)cccc3c(=O)[nH]2)C1
InChIInChI=1S/C16H18F3N3O/c1-10-4-3-7-22(8-10)9-13-20-14-11(15(23)21-13)5-2-6-12(14)16(17,18)19/h2,5-6,10H,3-4,7-9H2,1H3,(H,20,21,23)/t10-/m0/s1
InChIKeyDAVFOHHIVBVWLQ-JTQLQIEISA-N
MW325.33 g/mol
LogP3.17
Rot. Bonds2

About 2-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-3H-quinazolin-4-one

2-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 171102066) has the molecular formula C16H18F3N3O and a molecular weight of 325.33 g/mol. Its IUPAC name is 2-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID171102066
Molecular FormulaC16H18F3N3O
Molecular Weight325.33 g/mol
Exact Mass325.14
IUPAC Name2-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-3H-quinazolin-4-one
SMILESC[C@H]1CCCN(Cc2nc3c(C(F)(F)F)cccc3c(=O)[nH]2)C1
InChIInChI=1S/C16H18F3N3O/c1-10-4-3-7-22(8-10)9-13-20-14-11(15(23)21-13)5-2-6-12(14)16(17,18)19/h2,5-6,10H,3-4,7-9H2,1H3,(H,20,21,23)/t10-/m0/s1
InChIKeyDAVFOHHIVBVWLQ-JTQLQIEISA-N
XLogP3.17
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-3H-quinazolin-4-one (CID 171102066) is 2-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-3H-quinazolin-4-one is C[C@H]1CCCN(Cc2nc3c(C(F)(F)F)cccc3c(=O)[nH]2)C1.
What is the InChIKey of 2-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is DAVFOHHIVBVWLQ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18F3N3O/c1-10-4-3-7-22(8-10)9-13-20-14-11(15(23)21-13)5-2-6-12(14)16(17,18)19/h2,5-6,10H,3-4,7-9H2,1H3,(H,20,21,23)/t10-/m0/s1.
What are the key properties of 2-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-3H-quinazolin-4-one?
2-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 325.33 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 171102066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).