2-(cyclohexen-1-yl)-1-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid

C22H29F3N4O4 — CID 155836113

IUPAC2-(cyclohexen-1-yl)-1-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1=CCCCC1)N1CCOCC1c1nccc(N2CCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4O2.C2HF3O2/c25-19(14-16-6-2-1-3-7-16)24-12-13-26-15-17(24)20-21-9-8-18(22-20)23-10-4-5-11-23;3-2(4,5)1(6)7/h6,8-9,17H,1-5,7,10-15H2;(H,6,7)
InChIKeyJLHLNHOAXXHYJS-UHFFFAOYSA-N
MW470.49 g/mol
LogP3.50
Rot. Bonds4

About 2-(cyclohexen-1-yl)-1-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid

2-(cyclohexen-1-yl)-1-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155836113) has the molecular formula C22H29F3N4O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-1-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-1-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155836113
Molecular FormulaC22H29F3N4O4
Molecular Weight470.49 g/mol
Exact Mass470.21
IUPAC Name2-(cyclohexen-1-yl)-1-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1=CCCCC1)N1CCOCC1c1nccc(N2CCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4O2.C2HF3O2/c25-19(14-16-6-2-1-3-7-16)24-12-13-26-15-17(24)20-21-9-8-18(22-20)23-10-4-5-11-23;3-2(4,5)1(6)7/h6,8-9,17H,1-5,7,10-15H2;(H,6,7)
InChIKeyJLHLNHOAXXHYJS-UHFFFAOYSA-N
XLogP3.50
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methylacetamide
CID 128969937
Cyclohexen-1-yl-[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155825836
2-(Cyclohexen-1-yl)-1-[3-[4-(cyclopropylmethylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155830638
2-(cyclohexen-1-yl)-1-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155830925
Cyclopent-3-en-1-yl-[3-(4-morpholin-4-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155831499
(3aS,7aR)-4-(2-methoxyethyl)-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155833661
Cyclopenten-1-yl-[3-[4-[ethyl(methyl)amino]pyrimidin-2-yl]morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155839853
Cyclopropyl-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155844249
2-Cyclopentyl-1-[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155851346
Cyclopenten-1-yl-[3-[4-(cyclopropylmethylamino)pyrimidin-2-yl]morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155851849
1-[3-[4-(Cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155861610
cyclopenten-1-yl-[(3R)-3-[4-[ethyl(methyl)amino]pyrimidin-2-yl]morpholin-4-yl]methanone
CID 97484804

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-1-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(cyclohexen-1-yl)-1-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155836113) is 2-(cyclohexen-1-yl)-1-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(cyclohexen-1-yl)-1-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(cyclohexen-1-yl)-1-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(CC1=CCCCC1)N1CCOCC1c1nccc(N2CCCC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(cyclohexen-1-yl)-1-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is JLHLNHOAXXHYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2.C2HF3O2/c25-19(14-16-6-2-1-3-7-16)24-12-13-26-15-17(24)20-21-9-8-18(22-20)23-10-4-5-11-23;3-2(4,5)1(6)7/h6,8-9,17H,1-5,7,10-15H2;(H,6,7).
What are the key properties of 2-(cyclohexen-1-yl)-1-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
2-(cyclohexen-1-yl)-1-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 470.49 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-1-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).