[1-[(4-aminopiperidin-1-yl)amino]-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate

C16H20ClF4N3O3 — CID 146457964

IUPAC[1-[(4-aminopiperidin-1-yl)amino]-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate
SMILESNC1CCN(NCC(COc2ccc(Cl)c(F)c2)OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H20ClF4N3O3/c17-13-2-1-11(7-14(13)18)26-9-12(27-15(25)16(19,20)21)8-23-24-5-3-10(22)4-6-24/h1-2,7,10,12,23H,3-6,8-9,22H2
InChIKeyMRXBLFKOKBPUFV-UHFFFAOYSA-N
MW413.80 g/mol
LogP2.26
Rot. Bonds7

About [1-[(4-aminopiperidin-1-yl)amino]-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate

[1-[(4-aminopiperidin-1-yl)amino]-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 146457964) has the molecular formula C16H20ClF4N3O3 and a molecular weight of 413.80 g/mol. Its IUPAC name is [1-[(4-aminopiperidin-1-yl)amino]-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[(4-aminopiperidin-1-yl)amino]-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate
PubChem CID146457964
Molecular FormulaC16H20ClF4N3O3
Molecular Weight413.80 g/mol
Exact Mass413.11
IUPAC Name[1-[(4-aminopiperidin-1-yl)amino]-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate
SMILESNC1CCN(NCC(COc2ccc(Cl)c(F)c2)OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H20ClF4N3O3/c17-13-2-1-11(7-14(13)18)26-9-12(27-15(25)16(19,20)21)8-23-24-5-3-10(22)4-6-24/h1-2,7,10,12,23H,3-6,8-9,22H2
InChIKeyMRXBLFKOKBPUFV-UHFFFAOYSA-N
XLogP2.26
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.80
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[(4-aminopiperidin-1-yl)amino]-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

N-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)acetamide
CID 146457725
[(2S)-2-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)acetyl] 2,2,2-trifluoroacetate
CID 138688696
2-(4-chloro-3-fluorophenoxy)-N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]acetamide
CID 146458131
tert-butyl N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]carbamate
CID 146506041
(2R)-1-[[(1S)-3-aminocyclopentyl]amino]-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid
CID 155069113
[(4-aminocyclohexyl)-[2-(4-chloro-3-fluorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate
CID 156689163
5-chloro-N-[4-[(3R)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]pyridine-2-carboxamide
CID 158936552
5-chloro-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-2-carboxamide
CID 146457770
5-chloro-N'-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]pyrrolidin-3-yl]-1-benzofuran-2-carbohydrazide
CID 155076352
5-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-1-benzofuran-2-carboxamide
CID 146457765
[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-4-yl]methyl carbamate
CID 175222959
[1-(4-chloro-3-fluorophenoxy)-2-oxo-2-(piperidin-4-ylmethylamino)ethyl] 2,2,2-trifluoroacetate
CID 155391663

Frequently Asked Questions

What is the IUPAC name of [1-[(4-aminopiperidin-1-yl)amino]-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[(4-aminopiperidin-1-yl)amino]-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate (CID 146457964) is [1-[(4-aminopiperidin-1-yl)amino]-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[(4-aminopiperidin-1-yl)amino]-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[(4-aminopiperidin-1-yl)amino]-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate is NC1CCN(NCC(COc2ccc(Cl)c(F)c2)OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [1-[(4-aminopiperidin-1-yl)amino]-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is MRXBLFKOKBPUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF4N3O3/c17-13-2-1-11(7-14(13)18)26-9-12(27-15(25)16(19,20)21)8-23-24-5-3-10(22)4-6-24/h1-2,7,10,12,23H,3-6,8-9,22H2.
What are the key properties of [1-[(4-aminopiperidin-1-yl)amino]-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate?
[1-[(4-aminopiperidin-1-yl)amino]-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 413.80 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-aminopiperidin-1-yl)amino]-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146457964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).