[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate

C20H21F3N4O4 — CID 55998438

IUPAC[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(c2ncccn2)CC1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H21F3N4O4/c1-13(17(28)26-15-3-5-16(6-4-15)31-20(21,22)23)30-18(29)14-7-11-27(12-8-14)19-24-9-2-10-25-19/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H,26,28)
InChIKeyRVRUHVVKPJJPIW-UHFFFAOYSA-N
MW438.41 g/mol
LogP3.16
Rot. Bonds6

About [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate

[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate (PubChem CID 55998438) has the molecular formula C20H21F3N4O4 and a molecular weight of 438.41 g/mol. Its IUPAC name is [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
PubChem CID55998438
Molecular FormulaC20H21F3N4O4
Molecular Weight438.41 g/mol
Exact Mass438.15
IUPAC Name[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(c2ncccn2)CC1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H21F3N4O4/c1-13(17(28)26-15-3-5-16(6-4-15)31-20(21,22)23)30-18(29)14-7-11-27(12-8-14)19-24-9-2-10-25-19/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H,26,28)
InChIKeyRVRUHVVKPJJPIW-UHFFFAOYSA-N
XLogP3.16
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 31711462
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 43026297
1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119907916
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] cyclopropanecarboxylate
CID 2511069
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 25483278
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 55320940
N-(4-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 3223122
2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9338914
[(2R)-1-anilino-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2511050
N-methyl-1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]piperidine-4-carboxamide
CID 42927395
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 26009451
(1-anilino-1-oxopropan-2-yl) 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 55320775

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The IUPAC name of [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate (CID 55998438) is [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate.
What is the SMILES notation for [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The canonical SMILES for [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate is CC(OC(=O)C1CCN(c2ncccn2)CC1)C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The InChIKey is RVRUHVVKPJJPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O4/c1-13(17(28)26-15-3-5-16(6-4-15)31-20(21,22)23)30-18(29)14-7-11-27(12-8-14)19-24-9-2-10-25-19/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H,26,28).
What are the key properties of [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate has a molecular weight of 438.41 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate is sourced from PubChem (CID 55998438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).