2-(3-chloro-5-fluorophenyl)-1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone

C19H24ClFN4O2 — CID 155503606

IUPAC2-(3-chloro-5-fluorophenyl)-1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone
SMILESCN(C)C[C@@H]1OCCN(C(=O)Cc2cc(F)cc(Cl)c2)[C@H]1c1cnn(C)c1
InChIInChI=1S/C19H24ClFN4O2/c1-23(2)12-17-19(14-10-22-24(3)11-14)25(4-5-27-17)18(26)8-13-6-15(20)9-16(21)7-13/h6-7,9-11,17,19H,4-5,8,12H2,1-3H3/t17-,19-/m0/s1
InChIKeyWMPPBVXAYHSNNP-HKUYNNGSSA-N
MW394.88 g/mol
LogP2.29
Rot. Bonds5

About 2-(3-chloro-5-fluorophenyl)-1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone

2-(3-chloro-5-fluorophenyl)-1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone (PubChem CID 155503606) has the molecular formula C19H24ClFN4O2 and a molecular weight of 394.88 g/mol. Its IUPAC name is 2-(3-chloro-5-fluorophenyl)-1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-5-fluorophenyl)-1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone
PubChem CID155503606
Molecular FormulaC19H24ClFN4O2
Molecular Weight394.88 g/mol
Exact Mass394.16
IUPAC Name2-(3-chloro-5-fluorophenyl)-1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone
SMILESCN(C)C[C@@H]1OCCN(C(=O)Cc2cc(F)cc(Cl)c2)[C@H]1c1cnn(C)c1
InChIInChI=1S/C19H24ClFN4O2/c1-23(2)12-17-19(14-10-22-24(3)11-14)25(4-5-27-17)18(26)8-13-6-15(20)9-16(21)7-13/h6-7,9-11,17,19H,4-5,8,12H2,1-3H3/t17-,19-/m0/s1
InChIKeyWMPPBVXAYHSNNP-HKUYNNGSSA-N
XLogP2.29
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(4-hydroxyphenyl)ethanone
CID 155499685
1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(3-methoxyphenyl)ethanone
CID 155508976
1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(1-methylindol-3-yl)ethanone
CID 155496329
(2-chloro-5-methylphenyl)-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone
CID 155508291
1-[2-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]pyrrolidin-2-one
CID 155500045
1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one
CID 155507836
(4-chloro-5-methyl-1H-pyrazol-3-yl)-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone
CID 155503654
1-benzothiophen-2-yl-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone
CID 155501916
[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 155504668
1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-phenylethanone
CID 155495620
[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-(2,4,5-trimethylpyrazol-3-yl)methanone
CID 155495084
1,3-dihydro-2-benzofuran-4-yl-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone
CID 157015556

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-fluorophenyl)-1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone?
The IUPAC name of 2-(3-chloro-5-fluorophenyl)-1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone (CID 155503606) is 2-(3-chloro-5-fluorophenyl)-1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone.
What is the SMILES notation for 2-(3-chloro-5-fluorophenyl)-1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone?
The canonical SMILES for 2-(3-chloro-5-fluorophenyl)-1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone is CN(C)C[C@@H]1OCCN(C(=O)Cc2cc(F)cc(Cl)c2)[C@H]1c1cnn(C)c1.
What is the InChIKey of 2-(3-chloro-5-fluorophenyl)-1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone?
The InChIKey is WMPPBVXAYHSNNP-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H24ClFN4O2/c1-23(2)12-17-19(14-10-22-24(3)11-14)25(4-5-27-17)18(26)8-13-6-15(20)9-16(21)7-13/h6-7,9-11,17,19H,4-5,8,12H2,1-3H3/t17-,19-/m0/s1.
What are the key properties of 2-(3-chloro-5-fluorophenyl)-1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone?
2-(3-chloro-5-fluorophenyl)-1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone has a molecular weight of 394.88 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-fluorophenyl)-1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone is sourced from PubChem (CID 155503606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).