3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone

C20H21F3N4O — CID 36724245

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2nccc(C(F)(F)F)n2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C20H21F3N4O/c21-20(22,23)17-5-9-24-19(25-17)26-10-7-15(8-11-26)18(28)27-12-6-14-3-1-2-4-16(14)13-27/h1-5,9,15H,6-8,10-13H2
InChIKeySPEPACKFXWFITM-UHFFFAOYSA-N
MW390.41 g/mol
LogP3.30
Rot. Bonds2

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone (PubChem CID 36724245) has the molecular formula C20H21F3N4O and a molecular weight of 390.41 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
PubChem CID36724245
Molecular FormulaC20H21F3N4O
Molecular Weight390.41 g/mol
Exact Mass390.17
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2nccc(C(F)(F)F)n2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C20H21F3N4O/c21-20(22,23)17-5-9-24-19(25-17)26-10-7-15(8-11-26)18(28)27-12-6-14-3-1-2-4-16(14)13-27/h1-5,9,15H,6-8,10-13H2
InChIKeySPEPACKFXWFITM-UHFFFAOYSA-N
XLogP3.30
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone (CID 36724245) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone is O=C(C1CCN(c2nccc(C(F)(F)F)n2)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone?
The InChIKey is SPEPACKFXWFITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O/c21-20(22,23)17-5-9-24-19(25-17)26-10-7-15(8-11-26)18(28)27-12-6-14-3-1-2-4-16(14)13-27/h1-5,9,15H,6-8,10-13H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone has a molecular weight of 390.41 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 36724245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).