N-[[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methylidene-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide

C17H22ClF3N4O4S — CID 123461629

About N-[[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methylidene-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide

N-[[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methylidene-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide (PubChem CID 123461629) has the molecular formula C17H22ClF3N4O4S and a molecular weight of 470.90 g/mol. Its IUPAC name is N-[[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methylidene-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methylidene-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide
• PubChem CID: 123461629
• Molecular Formula: C17H22ClF3N4O4S
• Molecular Weight: 470.90 g/mol
• Exact Mass: 470.10
• IUPAC Name: N-[[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methylidene-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide
• SMILES: C=S(=O)(NC(=O)C(F)(F)F)C1(c2cc(N3CCOC[C@H]3C)nc(Cl)n2)CCOCC1
• InChI: InChI=1S/C17H22ClF3N4O4S/c1-11-10-29-8-5-25(11)13-9-12(22-15(18)23-13)16(3-6-28-7-4-16)30(2,27)24-14(26)17(19,20)21/h9,11H,2-8,10H2,1H3,(H,24,26,27)/t11-,30?/m1/s1
• InChIKey: HAVXPASDSRCGQT-PDCMEQHMSA-N
• XLogP: 1.67
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.90
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methylidene-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methylidene-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide (CID 123461629) is N-[[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methylidene-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methylidene-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methylidene-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide is C=S(=O)(NC(=O)C(F)(F)F)C1(c2cc(N3CCOC[C@H]3C)nc(Cl)n2)CCOCC1.

What is the InChIKey of N-[[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methylidene-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide?

The InChIKey is HAVXPASDSRCGQT-PDCMEQHMSA-N. The full InChI is InChI=1S/C17H22ClF3N4O4S/c1-11-10-29-8-5-25(11)13-9-12(22-15(18)23-13)16(3-6-28-7-4-16)30(2,27)24-14(26)17(19,20)21/h9,11H,2-8,10H2,1H3,(H,24,26,27)/t11-,30?/m1/s1.

What are the key properties of N-[[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methylidene-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide?

N-[[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methylidene-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide has a molecular weight of 470.90 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methylidene-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 123461629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).