1-(4-methylbenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C20H25F3N2O6 — CID 155825814

IUPAC1-(4-methylbenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)N2CCC(N3CCOCC3)CC2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O4.C2HF3O2/c1-13-2-4-14(5-3-13)17(21)20-7-6-15(12-16(20)18(22)23)19-8-10-24-11-9-19;3-2(4,5)1(6)7/h2-5,15-16H,6-12H2,1H3,(H,22,23);(H,6,7)
InChIKeyKJACSPPOOOARMM-UHFFFAOYSA-N
MW446.42 g/mol
LogP2.02
Rot. Bonds3

About 1-(4-methylbenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

1-(4-methylbenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 155825814) has the molecular formula C20H25F3N2O6 and a molecular weight of 446.42 g/mol. Its IUPAC name is 1-(4-methylbenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-methylbenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID155825814
Molecular FormulaC20H25F3N2O6
Molecular Weight446.42 g/mol
Exact Mass446.17
IUPAC Name1-(4-methylbenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)N2CCC(N3CCOCC3)CC2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O4.C2HF3O2/c1-13-2-4-14(5-3-13)17(21)20-7-6-15(12-16(20)18(22)23)19-8-10-24-11-9-19;3-2(4,5)1(6)7/h2-5,15-16H,6-12H2,1H3,(H,22,23);(H,6,7)
InChIKeyKJACSPPOOOARMM-UHFFFAOYSA-N
XLogP2.02
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-cyanobenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid
CID 134072263
(2R,4R)-4-morpholin-4-yl-1-(thiophene-3-carbonyl)piperidine-2-carboxylic acid
CID 97468834
(4-methylphenyl)-(3-morpholin-4-ylpiperidin-1-yl)methanone
CID 121451758
(2S,4R)-1-[2-(3-fluorophenyl)acetyl]-4-morpholin-4-ylpiperidine-2-carboxylic acid
CID 97391145
1-[(5-methylfuran-2-yl)methyl]-4-morpholin-4-ylpiperidine-2-carboxylic acid
CID 134072257
(2R,4S)-1-(4-tert-butylbenzoyl)-4-hydroxypiperidine-2-carboxylic acid
CID 50949930
(2S,4S)-1-(3-methoxybenzoyl)-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid
CID 97415451
(2S)-2-methyl-4-morpholin-4-ylpiperidine-1-carboxylic acid
CID 175187897
4-[1-[2-(3-methylphenoxy)ethyl]piperidin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 154886949
(3R)-4-(4-fluoro-3-methylbenzoyl)morpholine-3-carboxylic acid
CID 124513507
(4-aminophenyl)-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 158649732
1,4-diazabicyclo[3.2.2]nonan-4-yl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2,2,2-trifluoroacetic acid
CID 171686576

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylbenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-methylbenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 155825814) is 1-(4-methylbenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-methylbenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-methylbenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)N2CCC(N3CCOCC3)CC2C(=O)O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-methylbenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KJACSPPOOOARMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4.C2HF3O2/c1-13-2-4-14(5-3-13)17(21)20-7-6-15(12-16(20)18(22)23)19-8-10-24-11-9-19;3-2(4,5)1(6)7/h2-5,15-16H,6-12H2,1H3,(H,22,23);(H,6,7).
What are the key properties of 1-(4-methylbenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
1-(4-methylbenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 446.42 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylbenzoyl)-4-morpholin-4-ylpiperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).