2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

C16H21F3N4O — CID 171388415

IUPAC2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESCC(C)c1nc2c(c(N3CCCC(C(F)(F)F)C3)n1)CCNC2=O
InChIInChI=1S/C16H21F3N4O/c1-9(2)13-21-12-11(5-6-20-15(12)24)14(22-13)23-7-3-4-10(8-23)16(17,18)19/h9-10H,3-8H2,1-2H3,(H,20,24)
InChIKeyJMGFFBMMBMDBLN-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.66
Rot. Bonds2

About 2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (PubChem CID 171388415) has the molecular formula C16H21F3N4O and a molecular weight of 342.37 g/mol. Its IUPAC name is 2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
PubChem CID171388415
Molecular FormulaC16H21F3N4O
Molecular Weight342.37 g/mol
Exact Mass342.17
IUPAC Name2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESCC(C)c1nc2c(c(N3CCCC(C(F)(F)F)C3)n1)CCNC2=O
InChIInChI=1S/C16H21F3N4O/c1-9(2)13-21-12-11(5-6-20-15(12)24)14(22-13)23-7-3-4-10(8-23)16(17,18)19/h9-10H,3-8H2,1-2H3,(H,20,24)
InChIKeyJMGFFBMMBMDBLN-UHFFFAOYSA-N
XLogP2.66
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (CID 171388415) is 2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is CC(C)c1nc2c(c(N3CCCC(C(F)(F)F)C3)n1)CCNC2=O.
What is the InChIKey of 2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The InChIKey is JMGFFBMMBMDBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O/c1-9(2)13-21-12-11(5-6-20-15(12)24)14(22-13)23-7-3-4-10(8-23)16(17,18)19/h9-10H,3-8H2,1-2H3,(H,20,24).
What are the key properties of 2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 342.37 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 171388415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).