2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone

C20H26FN5O2 — CID 166274467

IUPAC2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone
SMILESCn1ccnc1[C@@H]1CN(CC(=O)N2CCOC(c3ccc(F)cc3)C2)C[C@H]1N
InChIInChI=1S/C20H26FN5O2/c1-24-7-6-23-20(24)16-10-25(11-17(16)22)13-19(27)26-8-9-28-18(12-26)14-2-4-15(21)5-3-14/h2-7,16-18H,8-13,22H2,1H3/t16-,17-,18?/m1/s1
InChIKeyQLUMJCGRHICCPX-OWZOALSMSA-N
MW387.46 g/mol
LogP0.89
Rot. Bonds4

About 2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone

2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone (PubChem CID 166274467) has the molecular formula C20H26FN5O2 and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone
PubChem CID166274467
Molecular FormulaC20H26FN5O2
Molecular Weight387.46 g/mol
Exact Mass387.21
IUPAC Name2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone
SMILESCn1ccnc1[C@@H]1CN(CC(=O)N2CCOC(c3ccc(F)cc3)C2)C[C@H]1N
InChIInChI=1S/C20H26FN5O2/c1-24-7-6-23-20(24)16-10-25(11-17(16)22)13-19(27)26-8-9-28-18(12-26)14-2-4-15(21)5-3-14/h2-7,16-18H,8-13,22H2,1H3/t16-,17-,18?/m1/s1
InChIKeyQLUMJCGRHICCPX-OWZOALSMSA-N
XLogP0.89
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]imidazole-2-carbonitrile
CID 124614694
2-chloro-1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]ethanone
CID 51889846
3-[2-(4-fluorophenyl)morpholin-4-yl]-3-oxopropanoic acid
CID 62231452
N-[(3S)-1-[2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]acetyl]piperidin-3-yl]acetamide
CID 124831920
1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 124618373
(3-aminopyrazin-2-yl)-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]methanone
CID 38374250
2-(4-fluorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboxamide
CID 55792890
1-[2-(4-fluorophenyl)morpholin-4-yl]-3-methylsulfonylpropan-1-one
CID 131913070
1-[2-(4-ethylphenyl)morpholin-4-yl]-2-(4-fluorophenyl)ethanone
CID 110364011
6-amino-1-[2-(4-fluorophenyl)morpholin-4-yl]hexan-1-one
CID 60963489
2-cyclopentyl-1-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]ethanone
CID 94823425
2-(4-fluoroanilino)-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone
CID 146126544

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone?
The IUPAC name of 2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone (CID 166274467) is 2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone is Cn1ccnc1[C@@H]1CN(CC(=O)N2CCOC(c3ccc(F)cc3)C2)C[C@H]1N.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone?
The InChIKey is QLUMJCGRHICCPX-OWZOALSMSA-N. The full InChI is InChI=1S/C20H26FN5O2/c1-24-7-6-23-20(24)16-10-25(11-17(16)22)13-19(27)26-8-9-28-18(12-26)14-2-4-15(21)5-3-14/h2-7,16-18H,8-13,22H2,1H3/t16-,17-,18?/m1/s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone?
2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone has a molecular weight of 387.46 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone is sourced from PubChem (CID 166274467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).