[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate

C20H19ClF2N2O5S — CID 27542232

IUPAC[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(C(=O)c2cccs2)CC1)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C20H19ClF2N2O5S/c21-14-10-13(3-4-15(14)30-20(22)23)24-17(26)11-29-19(28)12-5-7-25(8-6-12)18(27)16-2-1-9-31-16/h1-4,9-10,12,20H,5-8,11H2,(H,24,26)
InChIKeyMIDIWBMRSPGWLA-UHFFFAOYSA-N
MW472.90 g/mol
LogP4.04
Rot. Bonds7

About [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate

[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate (PubChem CID 27542232) has the molecular formula C20H19ClF2N2O5S and a molecular weight of 472.90 g/mol. Its IUPAC name is [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
PubChem CID27542232
Molecular FormulaC20H19ClF2N2O5S
Molecular Weight472.90 g/mol
Exact Mass472.07
IUPAC Name[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(C(=O)c2cccs2)CC1)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C20H19ClF2N2O5S/c21-14-10-13(3-4-15(14)30-20(22)23)24-17(26)11-29-19(28)12-5-7-25(8-6-12)18(27)16-2-1-9-31-16/h1-4,9-10,12,20H,5-8,11H2,(H,24,26)
InChIKeyMIDIWBMRSPGWLA-UHFFFAOYSA-N
XLogP4.04
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.90
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701609
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 27541943
[2-(2,5-difluoroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697581
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697615
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697703
N-(3-chloro-4-fluorophenyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 1075518
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697575
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 27542012
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 55475638
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543332
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697684
[2-(benzylcarbamoylamino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 27542218

Frequently Asked Questions

What is the IUPAC name of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate (CID 27542232) is [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate is O=C(COC(=O)C1CCN(C(=O)c2cccs2)CC1)Nc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is MIDIWBMRSPGWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N2O5S/c21-14-10-13(3-4-15(14)30-20(22)23)24-17(26)11-29-19(28)12-5-7-25(8-6-12)18(27)16-2-1-9-31-16/h1-4,9-10,12,20H,5-8,11H2,(H,24,26).
What are the key properties of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 472.90 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 27542232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).