[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate

C20H20F2N4O5 — CID 55701421

IUPAC[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(c2ncccn2)CC1)NC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H20F2N4O5/c21-19(22)31-15-4-2-13(3-5-15)17(28)25-16(27)12-30-18(29)14-6-10-26(11-7-14)20-23-8-1-9-24-20/h1-5,8-9,14,19H,6-7,10-12H2,(H,25,27,28)
InChIKeyIFJHVCIVJUVBDU-UHFFFAOYSA-N
MW434.40 g/mol
LogP1.79
Rot. Bonds7

About [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate

[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate (PubChem CID 55701421) has the molecular formula C20H20F2N4O5 and a molecular weight of 434.40 g/mol. Its IUPAC name is [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
PubChem CID55701421
Molecular FormulaC20H20F2N4O5
Molecular Weight434.40 g/mol
Exact Mass434.14
IUPAC Name[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(c2ncccn2)CC1)NC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H20F2N4O5/c21-19(22)31-15-4-2-13(3-5-15)17(28)25-16(27)12-30-18(29)14-6-10-26(11-7-14)20-23-8-1-9-24-20/h1-5,8-9,14,19H,6-7,10-12H2,(H,25,27,28)
InChIKeyIFJHVCIVJUVBDU-UHFFFAOYSA-N
XLogP1.79
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55998706
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 30322574
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701609
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 55555957
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-methoxyacetate
CID 8018736
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701387
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] cyclopropanecarboxylate
CID 2356812
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999654
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55998309
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 8704846
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999509
(2-benzamido-2-oxoethyl) 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 55321041

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The IUPAC name of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate (CID 55701421) is [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The canonical SMILES for [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate is O=C(COC(=O)C1CCN(c2ncccn2)CC1)NC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The InChIKey is IFJHVCIVJUVBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O5/c21-19(22)31-15-4-2-13(3-5-15)17(28)25-16(27)12-30-18(29)14-6-10-26(11-7-14)20-23-8-1-9-24-20/h1-5,8-9,14,19H,6-7,10-12H2,(H,25,27,28).
What are the key properties of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate has a molecular weight of 434.40 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate is sourced from PubChem (CID 55701421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).