[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate

C19H19ClF2N4O4 — CID 55701609

IUPAC[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(c2ncccn2)CC1)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C19H19ClF2N4O4/c20-14-10-13(2-3-15(14)30-18(21)22)25-16(27)11-29-17(28)12-4-8-26(9-5-12)19-23-6-1-7-24-19/h1-3,6-7,10,12,18H,4-5,8-9,11H2,(H,25,27)
InChIKeyIRKZIDAPRSUKKM-UHFFFAOYSA-N
MW440.83 g/mol
LogP3.13
Rot. Bonds7

About [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate

[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate (PubChem CID 55701609) has the molecular formula C19H19ClF2N4O4 and a molecular weight of 440.83 g/mol. Its IUPAC name is [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
PubChem CID55701609
Molecular FormulaC19H19ClF2N4O4
Molecular Weight440.83 g/mol
Exact Mass440.11
IUPAC Name[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(c2ncccn2)CC1)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C19H19ClF2N4O4/c20-14-10-13(2-3-15(14)30-18(21)22)25-16(27)11-29-17(28)12-4-8-26(9-5-12)19-23-6-1-7-24-19/h1-3,6-7,10,12,18H,4-5,8-9,11H2,(H,25,27)
InChIKeyIRKZIDAPRSUKKM-UHFFFAOYSA-N
XLogP3.13
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.83
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 27542232
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55998981
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55998706
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701615
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701387
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-ethylphenoxy)acetate
CID 46789518
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46670838
2-chloro-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
CID 4885557
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-acetamido-2-cyclopentylacetate
CID 55460194
N-[3-chloro-4-(difluoromethoxy)phenyl]pyridine-2-carboxamide
CID 2579010
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 29458541
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(2-methylmorpholin-4-yl)acetamide
CID 134055274

Frequently Asked Questions

What is the IUPAC name of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The IUPAC name of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate (CID 55701609) is [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The canonical SMILES for [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate is O=C(COC(=O)C1CCN(c2ncccn2)CC1)Nc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The InChIKey is IRKZIDAPRSUKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N4O4/c20-14-10-13(2-3-15(14)30-18(21)22)25-16(27)11-29-17(28)12-4-8-26(9-5-12)19-23-6-1-7-24-19/h1-3,6-7,10,12,18H,4-5,8-9,11H2,(H,25,27).
What are the key properties of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate has a molecular weight of 440.83 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate is sourced from PubChem (CID 55701609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).