2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone

C15H16ClFN4O3 — CID 154743001

IUPAC2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCO[C@@H]1CN(C(=O)COc2ccc(F)c(Cl)c2)C[C@H]1c1cn[nH]n1
InChIInChI=1S/C15H16ClFN4O3/c1-23-14-7-21(6-10(14)13-5-18-20-19-13)15(22)8-24-9-2-3-12(17)11(16)4-9/h2-5,10,14H,6-8H2,1H3,(H,18,19,20)/t10-,14+/m0/s1
InChIKeyFXSLEGQDPVQOIU-IINYFYTJSA-N
MW354.77 g/mol
LogP1.62
Rot. Bonds5

About 2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone

2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 154743001) has the molecular formula C15H16ClFN4O3 and a molecular weight of 354.77 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID154743001
Molecular FormulaC15H16ClFN4O3
Molecular Weight354.77 g/mol
Exact Mass354.09
IUPAC Name2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCO[C@@H]1CN(C(=O)COc2ccc(F)c(Cl)c2)C[C@H]1c1cn[nH]n1
InChIInChI=1S/C15H16ClFN4O3/c1-23-14-7-21(6-10(14)13-5-18-20-19-13)15(22)8-24-9-2-3-12(17)11(16)4-9/h2-5,10,14H,6-8H2,1H3,(H,18,19,20)/t10-,14+/m0/s1
InChIKeyFXSLEGQDPVQOIU-IINYFYTJSA-N
XLogP1.62
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride
CID 120659838
2-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
CID 167853433
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone
CID 120744738
3,5-difluoro-4-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 167968870
2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
CID 91795788
2-(3-chloro-4-fluorophenoxy)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone
CID 72863341
methyl 2-(3-chloro-4-fluorophenoxy)acetate
CID 43235932
(1S,5R)-3-[2-(3-chloro-4-fluorophenoxy)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70743601
2-(3-chloro-4-fluorophenoxy)-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]acetamide
CID 122564214
2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416174
4-[2-(3-chloro-4-fluorophenoxy)acetyl]morpholine-2-carboxylic acid
CID 119239496
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride
CID 119518644

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone (CID 154743001) is 2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone is CO[C@@H]1CN(C(=O)COc2ccc(F)c(Cl)c2)C[C@H]1c1cn[nH]n1.
What is the InChIKey of 2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is FXSLEGQDPVQOIU-IINYFYTJSA-N. The full InChI is InChI=1S/C15H16ClFN4O3/c1-23-14-7-21(6-10(14)13-5-18-20-19-13)15(22)8-24-9-2-3-12(17)11(16)4-9/h2-5,10,14H,6-8H2,1H3,(H,18,19,20)/t10-,14+/m0/s1.
What are the key properties of 2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone?
2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 354.77 g/mol, XLogP of 1.62, 5 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-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 154743001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).