[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate

C21H24F2N4O4 — CID 55998706

IUPAC[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(c2ncccn2)CC1)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H24F2N4O4/c22-20(23)31-17-4-2-15(3-5-17)6-11-24-18(28)14-30-19(29)16-7-12-27(13-8-16)21-25-9-1-10-26-21/h1-5,9-10,16,20H,6-8,11-14H2,(H,24,28)
InChIKeyRRPWEEWTRUYMAZ-UHFFFAOYSA-N
MW434.44 g/mol
LogP2.20
Rot. Bonds9

About [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate

[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate (PubChem CID 55998706) has the molecular formula C21H24F2N4O4 and a molecular weight of 434.44 g/mol. Its IUPAC name is [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
PubChem CID55998706
Molecular FormulaC21H24F2N4O4
Molecular Weight434.44 g/mol
Exact Mass434.18
IUPAC Name[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(c2ncccn2)CC1)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H24F2N4O4/c22-20(23)31-17-4-2-15(3-5-17)6-11-24-18(28)14-30-19(29)16-7-12-27(13-8-16)21-25-9-1-10-26-21/h1-5,9-10,16,20H,6-8,11-14H2,(H,24,28)
InChIKeyRRPWEEWTRUYMAZ-UHFFFAOYSA-N
XLogP2.20
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701421
1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 55740254
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701609
N-(2-phenylethyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 1442082
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] cyclopropanecarboxylate
CID 2376869
N-[2-(4-chlorophenyl)ethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 1442114
2-amino-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 60672445
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 9229445
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11937949
2-(2-aminoethoxy)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 79473444
2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 30724972
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
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Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The IUPAC name of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate (CID 55998706) is [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The canonical SMILES for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate is O=C(COC(=O)C1CCN(c2ncccn2)CC1)NCCc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The InChIKey is RRPWEEWTRUYMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O4/c22-20(23)31-17-4-2-15(3-5-17)6-11-24-18(28)14-30-19(29)16-7-12-27(13-8-16)21-25-9-1-10-26-21/h1-5,9-10,16,20H,6-8,11-14H2,(H,24,28).
What are the key properties of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate has a molecular weight of 434.44 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate is sourced from PubChem (CID 55998706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).