1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one

C15H23F3N4O2 — CID 155496721

IUPAC1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one
SMILESCN(C)C[C@@H]1OCCN(C(=O)CCC(F)(F)F)[C@H]1c1cnn(C)c1
InChIInChI=1S/C15H23F3N4O2/c1-20(2)10-12-14(11-8-19-21(3)9-11)22(6-7-24-12)13(23)4-5-15(16,17)18/h8-9,12,14H,4-7,10H2,1-3H3/t12-,14-/m0/s1
InChIKeyDYZVSCVKYILDKN-JSGCOSHPSA-N
MW348.37 g/mol
LogP1.59
Rot. Bonds5

About 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one

1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 155496721) has the molecular formula C15H23F3N4O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one
PubChem CID155496721
Molecular FormulaC15H23F3N4O2
Molecular Weight348.37 g/mol
Exact Mass348.18
IUPAC Name1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one
SMILESCN(C)C[C@@H]1OCCN(C(=O)CCC(F)(F)F)[C@H]1c1cnn(C)c1
InChIInChI=1S/C15H23F3N4O2/c1-20(2)10-12-14(11-8-19-21(3)9-11)22(6-7-24-12)13(23)4-5-15(16,17)18/h8-9,12,14H,4-7,10H2,1-3H3/t12-,14-/m0/s1
InChIKeyDYZVSCVKYILDKN-JSGCOSHPSA-N
XLogP1.59
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one (CID 155496721) is 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one is CN(C)C[C@@H]1OCCN(C(=O)CCC(F)(F)F)[C@H]1c1cnn(C)c1.
What is the InChIKey of 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is DYZVSCVKYILDKN-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H23F3N4O2/c1-20(2)10-12-14(11-8-19-21(3)9-11)22(6-7-24-12)13(23)4-5-15(16,17)18/h8-9,12,14H,4-7,10H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one?
1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 348.37 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 155496721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).