[4-(7-methoxypyrido[3,2-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

C21H19F3N4O3 — CID 139466681

IUPAC[4-(7-methoxypyrido[3,2-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCOc1cnc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2c1
InChIInChI=1S/C21H19F3N4O3/c1-30-16-10-17-19(25-11-16)18(27-12-26-17)13-6-8-28(9-7-13)20(29)14-2-4-15(5-3-14)31-21(22,23)24/h2-5,10-13H,6-9H2,1H3
InChIKeyGUVFZEDBARKYKD-UHFFFAOYSA-N
MW432.40 g/mol
LogP3.95
Rot. Bonds4

About [4-(7-methoxypyrido[3,2-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

[4-(7-methoxypyrido[3,2-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 139466681) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is [4-(7-methoxypyrido[3,2-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(7-methoxypyrido[3,2-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID139466681
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name[4-(7-methoxypyrido[3,2-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCOc1cnc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2c1
InChIInChI=1S/C21H19F3N4O3/c1-30-16-10-17-19(25-11-16)18(27-12-26-17)13-6-8-28(9-7-13)20(29)14-2-4-15(5-3-14)31-21(22,23)24/h2-5,10-13H,6-9H2,1H3
InChIKeyGUVFZEDBARKYKD-UHFFFAOYSA-N
XLogP3.95
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(7-methoxypyrido[3,2-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-(7-methoxypyrido[3,2-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 139466681) is [4-(7-methoxypyrido[3,2-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-(7-methoxypyrido[3,2-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-(7-methoxypyrido[3,2-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is COc1cnc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2c1.
What is the InChIKey of [4-(7-methoxypyrido[3,2-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is GUVFZEDBARKYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-30-16-10-17-19(25-11-16)18(27-12-26-17)13-6-8-28(9-7-13)20(29)14-2-4-15(5-3-14)31-21(22,23)24/h2-5,10-13H,6-9H2,1H3.
What are the key properties of [4-(7-methoxypyrido[3,2-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[4-(7-methoxypyrido[3,2-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 432.40 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-methoxypyrido[3,2-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 139466681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).