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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Related Compounds

2-[[(3R)-3-methylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135869251
N-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
CID 51724922
methyl 2-[(3-methylpiperidin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135976918
2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 40609259
2-[[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136563572
4-oxo-8-(trifluoromethyl)-3H-quinazoline-2-carbaldehyde
CID 136918023
2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
2-[[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136755534
2-(piperidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135420435
N-[(2S)-1-[(3S)-3-methylpiperidin-1-yl]propan-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 136696915
2-methyl-4-[(3S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136782802
2-[[(3R)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135882477

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).