6-chloro-4-[(3S,4R)-3-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one

C21H20ClF3N4O3 — CID 159383917

IUPAC6-chloro-4-[(3S,4R)-3-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one
SMILESCn1c(=O)nc(N2CC[C@@H](Oc3cccc(C(F)(F)F)c3)[C@H](CO)C2)c2nc(Cl)ccc21
InChIInChI=1S/C21H20ClF3N4O3/c1-28-15-5-6-17(22)26-18(15)19(27-20(28)31)29-8-7-16(12(10-29)11-30)32-14-4-2-3-13(9-14)21(23,24)25/h2-6,9,12,16,30H,7-8,10-11H2,1H3/t12-,16+/m0/s1
InChIKeyLLGHSRJYAQNPHY-BLLLJJGKSA-N
MW468.86 g/mol
LogP3.27
Rot. Bonds4

About 6-chloro-4-[(3S,4R)-3-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one

6-chloro-4-[(3S,4R)-3-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one (PubChem CID 159383917) has the molecular formula C21H20ClF3N4O3 and a molecular weight of 468.86 g/mol. Its IUPAC name is 6-chloro-4-[(3S,4R)-3-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-4-[(3S,4R)-3-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one
PubChem CID159383917
Molecular FormulaC21H20ClF3N4O3
Molecular Weight468.86 g/mol
Exact Mass468.12
IUPAC Name6-chloro-4-[(3S,4R)-3-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one
SMILESCn1c(=O)nc(N2CC[C@@H](Oc3cccc(C(F)(F)F)c3)[C@H](CO)C2)c2nc(Cl)ccc21
InChIInChI=1S/C21H20ClF3N4O3/c1-28-15-5-6-17(22)26-18(15)19(27-20(28)31)29-8-7-16(12(10-29)11-30)32-14-4-2-3-13(9-14)21(23,24)25/h2-6,9,12,16,30H,7-8,10-11H2,1H3/t12-,16+/m0/s1
InChIKeyLLGHSRJYAQNPHY-BLLLJJGKSA-N
XLogP3.27
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.86
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(3S,4R)-3-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-4-[(3S,4R)-3-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one (CID 159383917) is 6-chloro-4-[(3S,4R)-3-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-4-[(3S,4R)-3-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-4-[(3S,4R)-3-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one is Cn1c(=O)nc(N2CC[C@@H](Oc3cccc(C(F)(F)F)c3)[C@H](CO)C2)c2nc(Cl)ccc21.
What is the InChIKey of 6-chloro-4-[(3S,4R)-3-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one?
The InChIKey is LLGHSRJYAQNPHY-BLLLJJGKSA-N. The full InChI is InChI=1S/C21H20ClF3N4O3/c1-28-15-5-6-17(22)26-18(15)19(27-20(28)31)29-8-7-16(12(10-29)11-30)32-14-4-2-3-13(9-14)21(23,24)25/h2-6,9,12,16,30H,7-8,10-11H2,1H3/t12-,16+/m0/s1.
What are the key properties of 6-chloro-4-[(3S,4R)-3-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one?
6-chloro-4-[(3S,4R)-3-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one has a molecular weight of 468.86 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(3S,4R)-3-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 159383917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).