[(1R)-3,4-dihydro-1H-isochromen-1-yl]-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone

C21H20F3N5O2 — CID 92576255

IUPAC[(1R)-3,4-dihydro-1H-isochromen-1-yl]-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
SMILESO=C([C@@H]1OCCc2ccccc21)N1CCC(c2cc(C(F)(F)F)n3ncnc3n2)CC1
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)17-11-16(27-20-25-12-26-29(17)20)14-5-8-28(9-6-14)19(30)18-15-4-2-1-3-13(15)7-10-31-18/h1-4,11-12,14,18H,5-10H2/t18-/m1/s1
InChIKeyIZOGIYJOJNHXHR-GOSISDBHSA-N
MW431.42 g/mol
LogP3.16
Rot. Bonds2

About [(1R)-3,4-dihydro-1H-isochromen-1-yl]-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone

[(1R)-3,4-dihydro-1H-isochromen-1-yl]-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone (PubChem CID 92576255) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is [(1R)-3,4-dihydro-1H-isochromen-1-yl]-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R)-3,4-dihydro-1H-isochromen-1-yl]-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
PubChem CID92576255
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name[(1R)-3,4-dihydro-1H-isochromen-1-yl]-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
SMILESO=C([C@@H]1OCCc2ccccc21)N1CCC(c2cc(C(F)(F)F)n3ncnc3n2)CC1
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)17-11-16(27-20-25-12-26-29(17)20)14-5-8-28(9-6-14)19(30)18-15-4-2-1-3-13(15)7-10-31-18/h1-4,11-12,14,18H,5-10H2/t18-/m1/s1
InChIKeyIZOGIYJOJNHXHR-GOSISDBHSA-N
XLogP3.16
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R)-3,4-dihydro-1H-isochromen-1-yl]-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
The IUPAC name of [(1R)-3,4-dihydro-1H-isochromen-1-yl]-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone (CID 92576255) is [(1R)-3,4-dihydro-1H-isochromen-1-yl]-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [(1R)-3,4-dihydro-1H-isochromen-1-yl]-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for [(1R)-3,4-dihydro-1H-isochromen-1-yl]-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone is O=C([C@@H]1OCCc2ccccc21)N1CCC(c2cc(C(F)(F)F)n3ncnc3n2)CC1.
What is the InChIKey of [(1R)-3,4-dihydro-1H-isochromen-1-yl]-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
The InChIKey is IZOGIYJOJNHXHR-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c22-21(23,24)17-11-16(27-20-25-12-26-29(17)20)14-5-8-28(9-6-14)19(30)18-15-4-2-1-3-13(15)7-10-31-18/h1-4,11-12,14,18H,5-10H2/t18-/m1/s1.
What are the key properties of [(1R)-3,4-dihydro-1H-isochromen-1-yl]-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
[(1R)-3,4-dihydro-1H-isochromen-1-yl]-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone has a molecular weight of 431.42 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3,4-dihydro-1H-isochromen-1-yl]-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 92576255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).