4-[4-chloro-3-(trifluoromethoxy)anilino]-2-(4-hydroxypiperidin-1-yl)-6H-pyrido[4,3-d]pyrimidin-5-one

C19H17ClF3N5O3 — CID 52934774

IUPAC4-[4-chloro-3-(trifluoromethoxy)anilino]-2-(4-hydroxypiperidin-1-yl)-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESO=c1[nH]ccc2nc(N3CCC(O)CC3)nc(Nc3ccc(Cl)c(OC(F)(F)F)c3)c12
InChIInChI=1S/C19H17ClF3N5O3/c20-12-2-1-10(9-14(12)31-19(21,22)23)25-16-15-13(3-6-24-17(15)30)26-18(27-16)28-7-4-11(29)5-8-28/h1-3,6,9,11,29H,4-5,7-8H2,(H,24,30)(H,25,26,27)
InChIKeyOTSDYLIWOGPUSE-UHFFFAOYSA-N
MW455.82 g/mol
LogP3.57
Rot. Bonds4

About 4-[4-chloro-3-(trifluoromethoxy)anilino]-2-(4-hydroxypiperidin-1-yl)-6H-pyrido[4,3-d]pyrimidin-5-one

4-[4-chloro-3-(trifluoromethoxy)anilino]-2-(4-hydroxypiperidin-1-yl)-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 52934774) has the molecular formula C19H17ClF3N5O3 and a molecular weight of 455.82 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethoxy)anilino]-2-(4-hydroxypiperidin-1-yl)-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethoxy)anilino]-2-(4-hydroxypiperidin-1-yl)-6H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID52934774
Molecular FormulaC19H17ClF3N5O3
Molecular Weight455.82 g/mol
Exact Mass455.10
IUPAC Name4-[4-chloro-3-(trifluoromethoxy)anilino]-2-(4-hydroxypiperidin-1-yl)-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESO=c1[nH]ccc2nc(N3CCC(O)CC3)nc(Nc3ccc(Cl)c(OC(F)(F)F)c3)c12
InChIInChI=1S/C19H17ClF3N5O3/c20-12-2-1-10(9-14(12)31-19(21,22)23)25-16-15-13(3-6-24-17(15)30)26-18(27-16)28-7-4-11(29)5-8-28/h1-3,6,9,11,29H,4-5,7-8H2,(H,24,30)(H,25,26,27)
InChIKeyOTSDYLIWOGPUSE-UHFFFAOYSA-N
XLogP3.57
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.82
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(trifluoromethoxy)anilino]-2-(4-hydroxypiperidin-1-yl)-6H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 4-[4-chloro-3-(trifluoromethoxy)anilino]-2-(4-hydroxypiperidin-1-yl)-6H-pyrido[4,3-d]pyrimidin-5-one (CID 52934774) is 4-[4-chloro-3-(trifluoromethoxy)anilino]-2-(4-hydroxypiperidin-1-yl)-6H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethoxy)anilino]-2-(4-hydroxypiperidin-1-yl)-6H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethoxy)anilino]-2-(4-hydroxypiperidin-1-yl)-6H-pyrido[4,3-d]pyrimidin-5-one is O=c1[nH]ccc2nc(N3CCC(O)CC3)nc(Nc3ccc(Cl)c(OC(F)(F)F)c3)c12.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethoxy)anilino]-2-(4-hydroxypiperidin-1-yl)-6H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is OTSDYLIWOGPUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O3/c20-12-2-1-10(9-14(12)31-19(21,22)23)25-16-15-13(3-6-24-17(15)30)26-18(27-16)28-7-4-11(29)5-8-28/h1-3,6,9,11,29H,4-5,7-8H2,(H,24,30)(H,25,26,27).
What are the key properties of 4-[4-chloro-3-(trifluoromethoxy)anilino]-2-(4-hydroxypiperidin-1-yl)-6H-pyrido[4,3-d]pyrimidin-5-one?
4-[4-chloro-3-(trifluoromethoxy)anilino]-2-(4-hydroxypiperidin-1-yl)-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 455.82 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(trifluoromethoxy)anilino]-2-(4-hydroxypiperidin-1-yl)-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 52934774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).