2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone

C17H23ClFN3O3 — CID 91795788

IUPAC2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
SMILESCN1CCN([C@H]2CN(C(=O)COc3ccc(F)c(Cl)c3)C[C@@H]2O)CC1
InChIInChI=1S/C17H23ClFN3O3/c1-20-4-6-21(7-5-20)15-9-22(10-16(15)23)17(24)11-25-12-2-3-14(19)13(18)8-12/h2-3,8,15-16,23H,4-7,9-11H2,1H3/t15-,16-/m0/s1
InChIKeyWFVZMGMNCWIXQE-HOTGVXAUSA-N
MW371.84 g/mol
LogP0.68
Rot. Bonds4

About 2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone

2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone (PubChem CID 91795788) has the molecular formula C17H23ClFN3O3 and a molecular weight of 371.84 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
PubChem CID91795788
Molecular FormulaC17H23ClFN3O3
Molecular Weight371.84 g/mol
Exact Mass371.14
IUPAC Name2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
SMILESCN1CCN([C@H]2CN(C(=O)COc3ccc(F)c(Cl)c3)C[C@@H]2O)CC1
InChIInChI=1S/C17H23ClFN3O3/c1-20-4-6-21(7-5-20)15-9-22(10-16(15)23)17(24)11-25-12-2-3-14(19)13(18)8-12/h2-3,8,15-16,23H,4-7,9-11H2,1H3/t15-,16-/m0/s1
InChIKeyWFVZMGMNCWIXQE-HOTGVXAUSA-N
XLogP0.68
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone (CID 91795788) is 2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone is CN1CCN([C@H]2CN(C(=O)COc3ccc(F)c(Cl)c3)C[C@@H]2O)CC1.
What is the InChIKey of 2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is WFVZMGMNCWIXQE-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H23ClFN3O3/c1-20-4-6-21(7-5-20)15-9-22(10-16(15)23)17(24)11-25-12-2-3-14(19)13(18)8-12/h2-3,8,15-16,23H,4-7,9-11H2,1H3/t15-,16-/m0/s1.
What are the key properties of 2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone?
2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 371.84 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 91795788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).