[1-(4-chloro-3-fluorophenoxy)-2-oxo-2-(piperidin-4-ylmethylamino)ethyl] 2,2,2-trifluoroacetate

C16H17ClF4N2O4 — CID 155391663

IUPAC[1-(4-chloro-3-fluorophenoxy)-2-oxo-2-(piperidin-4-ylmethylamino)ethyl] 2,2,2-trifluoroacetate
SMILESO=C(NCC1CCNCC1)C(OC(=O)C(F)(F)F)Oc1ccc(Cl)c(F)c1
InChIInChI=1S/C16H17ClF4N2O4/c17-11-2-1-10(7-12(11)18)26-14(27-15(25)16(19,20)21)13(24)23-8-9-3-5-22-6-4-9/h1-2,7,9,14,22H,3-6,8H2,(H,23,24)
InChIKeyQRTGNAIYMIAICC-UHFFFAOYSA-N
MW412.77 g/mol
LogP2.41
Rot. Bonds6

About [1-(4-chloro-3-fluorophenoxy)-2-oxo-2-(piperidin-4-ylmethylamino)ethyl] 2,2,2-trifluoroacetate

[1-(4-chloro-3-fluorophenoxy)-2-oxo-2-(piperidin-4-ylmethylamino)ethyl] 2,2,2-trifluoroacetate (PubChem CID 155391663) has the molecular formula C16H17ClF4N2O4 and a molecular weight of 412.77 g/mol. Its IUPAC name is [1-(4-chloro-3-fluorophenoxy)-2-oxo-2-(piperidin-4-ylmethylamino)ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(4-chloro-3-fluorophenoxy)-2-oxo-2-(piperidin-4-ylmethylamino)ethyl] 2,2,2-trifluoroacetate
PubChem CID155391663
Molecular FormulaC16H17ClF4N2O4
Molecular Weight412.77 g/mol
Exact Mass412.08
IUPAC Name[1-(4-chloro-3-fluorophenoxy)-2-oxo-2-(piperidin-4-ylmethylamino)ethyl] 2,2,2-trifluoroacetate
SMILESO=C(NCC1CCNCC1)C(OC(=O)C(F)(F)F)Oc1ccc(Cl)c(F)c1
InChIInChI=1S/C16H17ClF4N2O4/c17-11-2-1-10(7-12(11)18)26-14(27-15(25)16(19,20)21)13(24)23-8-9-3-5-22-6-4-9/h1-2,7,9,14,22H,3-6,8H2,(H,23,24)
InChIKeyQRTGNAIYMIAICC-UHFFFAOYSA-N
XLogP2.41
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.77
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [1-(4-chloro-3-fluorophenoxy)-2-oxo-2-(piperidin-4-ylmethylamino)ethyl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[(2S)-2-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)acetyl] 2,2,2-trifluoroacetate
CID 138688696
(2S)-N-(cyclopropylmethyl)-2-(3,4-difluorophenoxy)propanamide
CID 95160340
[1-[(4-aminopiperidin-1-yl)amino]-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate
CID 146457964
(2R)-2-(3-chloro-4-fluorophenoxy)-N-(cyclohexylmethyl)propanamide
CID 7751170
2-(3,4-dichlorophenoxy)-N-(2-pyrrolidin-3-ylethyl)propanamide
CID 119534233
(2S)-N-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-(4-chloro-3-fluorophenoxy)-3,3-dimethylbutanamide
CID 156678562
N-[(3-aminocyclopentyl)methyl]-2-(4-chloro-3-fluorophenoxy)acetamide
CID 154693316
[(4-aminocyclohexyl)-[2-(4-chloro-3-fluorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate
CID 156689163
methyl (2R)-2-(4-chloro-3-fluorophenoxy)propanoate
CID 103338162
N-[4-(aminomethyl)piperidin-1-yl]-2-(4-chloro-3-fluorophenoxy)acetamide;bis(tert-butyl N-[(1-aminopiperidin-4-yl)methyl]carbamate);bis(tert-butyl N-[[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-4-yl]methyl]carbamate);bis(tert-butyl N-[(1-nitrosopiperidin-4-yl)methyl]carbamate);tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-(4-chloro-3-fluorophenoxy)acetic acid;molecular hydrogen;2,2,2-trifluoroacetic acid
CID 160712173
4-(acetamidomethyl)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-2-carboxamide
CID 142586348
2,5-dichloro-N-(piperidin-4-ylmethyl)thiophene-3-carboxamide
CID 103805410

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-3-fluorophenoxy)-2-oxo-2-(piperidin-4-ylmethylamino)ethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(4-chloro-3-fluorophenoxy)-2-oxo-2-(piperidin-4-ylmethylamino)ethyl] 2,2,2-trifluoroacetate (CID 155391663) is [1-(4-chloro-3-fluorophenoxy)-2-oxo-2-(piperidin-4-ylmethylamino)ethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(4-chloro-3-fluorophenoxy)-2-oxo-2-(piperidin-4-ylmethylamino)ethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(4-chloro-3-fluorophenoxy)-2-oxo-2-(piperidin-4-ylmethylamino)ethyl] 2,2,2-trifluoroacetate is O=C(NCC1CCNCC1)C(OC(=O)C(F)(F)F)Oc1ccc(Cl)c(F)c1.
What is the InChIKey of [1-(4-chloro-3-fluorophenoxy)-2-oxo-2-(piperidin-4-ylmethylamino)ethyl] 2,2,2-trifluoroacetate?
The InChIKey is QRTGNAIYMIAICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF4N2O4/c17-11-2-1-10(7-12(11)18)26-14(27-15(25)16(19,20)21)13(24)23-8-9-3-5-22-6-4-9/h1-2,7,9,14,22H,3-6,8H2,(H,23,24).
What are the key properties of [1-(4-chloro-3-fluorophenoxy)-2-oxo-2-(piperidin-4-ylmethylamino)ethyl] 2,2,2-trifluoroacetate?
[1-(4-chloro-3-fluorophenoxy)-2-oxo-2-(piperidin-4-ylmethylamino)ethyl] 2,2,2-trifluoroacetate has a molecular weight of 412.77 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-3-fluorophenoxy)-2-oxo-2-(piperidin-4-ylmethylamino)ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155391663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).