N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroacetamide

C20H20F6N6O3 — CID 77104982

IUPACN-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1)C(F)(F)F
InChIInChI=1S/C20H20F6N6O3/c21-19(22,23)13-9-15(29-17(33)20(24,25)26)27-11-12(13)14-10-16(31-1-5-34-6-2-31)30-18(28-14)32-3-7-35-8-4-32/h9-11H,1-8H2,(H,27,29,33)
InChIKeyZOTGKXLPFBTNKI-UHFFFAOYSA-N
MW506.41 g/mol
LogP2.73
Rot. Bonds4

About N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroacetamide

N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroacetamide (PubChem CID 77104982) has the molecular formula C20H20F6N6O3 and a molecular weight of 506.41 g/mol. Its IUPAC name is N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroacetamide
PubChem CID77104982
Molecular FormulaC20H20F6N6O3
Molecular Weight506.41 g/mol
Exact Mass506.15
IUPAC NameN-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1)C(F)(F)F
InChIInChI=1S/C20H20F6N6O3/c21-19(22,23)13-9-15(29-17(33)20(24,25)26)27-11-12(13)14-10-16(31-1-5-34-6-2-31)30-18(28-14)32-3-7-35-8-4-32/h9-11H,1-8H2,(H,27,29,33)
InChIKeyZOTGKXLPFBTNKI-UHFFFAOYSA-N
XLogP2.73
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroacetamide (CID 77104982) is N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroacetamide is O=C(Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1)C(F)(F)F.
What is the InChIKey of N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroacetamide?
The InChIKey is ZOTGKXLPFBTNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N6O3/c21-19(22,23)13-9-15(29-17(33)20(24,25)26)27-11-12(13)14-10-16(31-1-5-34-6-2-31)30-18(28-14)32-3-7-35-8-4-32/h9-11H,1-8H2,(H,27,29,33).
What are the key properties of N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroacetamide?
N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroacetamide has a molecular weight of 506.41 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 77104982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).