morpholin-4-yl-[2-[(3,5,7-trifluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone

C20H22F6N4O2 — CID 58168822

IUPACmorpholin-4-yl-[2-[(3,5,7-trifluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NC23CC4(F)CC(F)(CC(F)(C4)C2)C3)nc1C(F)(F)F)N1CCOCC1
InChIInChI=1S/C20H22F6N4O2/c21-16-6-17(22)8-18(23,7-16)11-19(9-16,10-17)29-15-27-5-12(13(28-15)20(24,25)26)14(31)30-1-3-32-4-2-30/h5H,1-4,6-11H2,(H,27,28,29)
InChIKeyPTQNSOMGGIDCCA-UHFFFAOYSA-N
MW464.41 g/mol
LogP3.62
Rot. Bonds3

About morpholin-4-yl-[2-[(3,5,7-trifluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone

morpholin-4-yl-[2-[(3,5,7-trifluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone (PubChem CID 58168822) has the molecular formula C20H22F6N4O2 and a molecular weight of 464.41 g/mol. Its IUPAC name is morpholin-4-yl-[2-[(3,5,7-trifluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[2-[(3,5,7-trifluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
PubChem CID58168822
Molecular FormulaC20H22F6N4O2
Molecular Weight464.41 g/mol
Exact Mass464.16
IUPAC Namemorpholin-4-yl-[2-[(3,5,7-trifluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NC23CC4(F)CC(F)(CC(F)(C4)C2)C3)nc1C(F)(F)F)N1CCOCC1
InChIInChI=1S/C20H22F6N4O2/c21-16-6-17(22)8-18(23,7-16)11-19(9-16,10-17)29-15-27-5-12(13(28-15)20(24,25)26)14(31)30-1-3-32-4-2-30/h5H,1-4,6-11H2,(H,27,28,29)
InChIKeyPTQNSOMGGIDCCA-UHFFFAOYSA-N
XLogP3.62
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 58168752
morpholin-4-yl-[4-(trifluoromethyl)-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone
CID 58168885
[2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 66720227
methyl 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylate
CID 58168942
[4-tert-butyl-2-[(3-hydroxy-1-adamantyl)amino]pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 58168714
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 66720222
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1S,2S,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 58168758
(1,1-dihydroxy-1,4-thiazinan-4-yl)-[2-[[(1S,2S,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 66720223
(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1R,2S)-2-(trifluoromethyl)cyclohexyl]amino]pyrimidin-5-yl]methanone;methane
CID 158894249
(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone
CID 58168795
(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone;methane
CID 160597437
2-[(3,14-difluoro-7-hydroxy-1-tetracyclo[7.3.2.03,11.06,11]tetradecanyl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 162557967

Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[2-[(3,5,7-trifluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
The IUPAC name of morpholin-4-yl-[2-[(3,5,7-trifluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone (CID 58168822) is morpholin-4-yl-[2-[(3,5,7-trifluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone.
What is the SMILES notation for morpholin-4-yl-[2-[(3,5,7-trifluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
The canonical SMILES for morpholin-4-yl-[2-[(3,5,7-trifluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone is O=C(c1cnc(NC23CC4(F)CC(F)(CC(F)(C4)C2)C3)nc1C(F)(F)F)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-[2-[(3,5,7-trifluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
The InChIKey is PTQNSOMGGIDCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F6N4O2/c21-16-6-17(22)8-18(23,7-16)11-19(9-16,10-17)29-15-27-5-12(13(28-15)20(24,25)26)14(31)30-1-3-32-4-2-30/h5H,1-4,6-11H2,(H,27,28,29).
What are the key properties of morpholin-4-yl-[2-[(3,5,7-trifluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
morpholin-4-yl-[2-[(3,5,7-trifluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone has a molecular weight of 464.41 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[2-[(3,5,7-trifluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 58168822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).