1-[(2S,4S)-2,4-dimethylpiperidin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone

C22H24F3N3OS — CID 1142149

IUPAC1-[(2S,4S)-2,4-dimethylpiperidin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone
SMILESC[C@H]1CCN(C(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)[C@@H](C)C1
InChIInChI=1S/C22H24F3N3OS/c1-13-9-10-28(14(2)11-13)18(29)12-30-21-26-19-16-6-4-3-5-15(16)7-8-17(19)20(27-21)22(23,24)25/h3-6,13-14H,7-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyZYRVCLZZVJSJRM-KBPBESRZSA-N
MW435.52 g/mol
LogP5.00
Rot. Bonds3

About 1-[(2S,4S)-2,4-dimethylpiperidin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone

1-[(2S,4S)-2,4-dimethylpiperidin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone (PubChem CID 1142149) has the molecular formula C22H24F3N3OS and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-[(2S,4S)-2,4-dimethylpiperidin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2S,4S)-2,4-dimethylpiperidin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone
PubChem CID1142149
Molecular FormulaC22H24F3N3OS
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC Name1-[(2S,4S)-2,4-dimethylpiperidin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone
SMILESC[C@H]1CCN(C(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)[C@@H](C)C1
InChIInChI=1S/C22H24F3N3OS/c1-13-9-10-28(14(2)11-13)18(29)12-30-21-26-19-16-6-4-3-5-15(16)7-8-17(19)20(27-21)22(23,24)25/h3-6,13-14H,7-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyZYRVCLZZVJSJRM-KBPBESRZSA-N
XLogP5.00
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2,4-dimethylpiperidin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[(2S,4S)-2,4-dimethylpiperidin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone (CID 1142149) is 1-[(2S,4S)-2,4-dimethylpiperidin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[(2S,4S)-2,4-dimethylpiperidin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[(2S,4S)-2,4-dimethylpiperidin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone is C[C@H]1CCN(C(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)[C@@H](C)C1.
What is the InChIKey of 1-[(2S,4S)-2,4-dimethylpiperidin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone?
The InChIKey is ZYRVCLZZVJSJRM-KBPBESRZSA-N. The full InChI is InChI=1S/C22H24F3N3OS/c1-13-9-10-28(14(2)11-13)18(29)12-30-21-26-19-16-6-4-3-5-15(16)7-8-17(19)20(27-21)22(23,24)25/h3-6,13-14H,7-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 1-[(2S,4S)-2,4-dimethylpiperidin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone?
1-[(2S,4S)-2,4-dimethylpiperidin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone has a molecular weight of 435.52 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2,4-dimethylpiperidin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 1142149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).