1-morpholin-4-yl-2-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone

C22H20F3N5O2 — CID 167963906

IUPAC1-morpholin-4-yl-2-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESO=C(Cc1ccc(Nc2cc(C(F)(F)F)nc(-c3ccncc3)n2)cc1)N1CCOCC1
InChIInChI=1S/C22H20F3N5O2/c23-22(24,25)18-14-19(29-21(28-18)16-5-7-26-8-6-16)27-17-3-1-15(2-4-17)13-20(31)30-9-11-32-12-10-30/h1-8,14H,9-13H2,(H,27,28,29)
InChIKeyROGGKIYDIFWVBG-UHFFFAOYSA-N
MW443.43 g/mol
LogP3.70
Rot. Bonds5

About 1-morpholin-4-yl-2-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone

1-morpholin-4-yl-2-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 167963906) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-morpholin-4-yl-2-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID167963906
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Name1-morpholin-4-yl-2-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESO=C(Cc1ccc(Nc2cc(C(F)(F)F)nc(-c3ccncc3)n2)cc1)N1CCOCC1
InChIInChI=1S/C22H20F3N5O2/c23-22(24,25)18-14-19(29-21(28-18)16-5-7-26-8-6-16)27-17-3-1-15(2-4-17)13-20(31)30-9-11-32-12-10-30/h1-8,14H,9-13H2,(H,27,28,29)
InChIKeyROGGKIYDIFWVBG-UHFFFAOYSA-N
XLogP3.70
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-morpholin-4-yl-2-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone (CID 167963906) is 1-morpholin-4-yl-2-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-morpholin-4-yl-2-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-morpholin-4-yl-2-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone is O=C(Cc1ccc(Nc2cc(C(F)(F)F)nc(-c3ccncc3)n2)cc1)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-2-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is ROGGKIYDIFWVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c23-22(24,25)18-14-19(29-21(28-18)16-5-7-26-8-6-16)27-17-3-1-15(2-4-17)13-20(31)30-9-11-32-12-10-30/h1-8,14H,9-13H2,(H,27,28,29).
What are the key properties of 1-morpholin-4-yl-2-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone?
1-morpholin-4-yl-2-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 443.43 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-2-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 167963906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).