4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine

C16H17F4N3O3S — CID 133365192

IUPAC4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine
SMILESCn1cc(C2(C)CN(c3ccc(F)cc3S(=O)(=O)C(F)(F)F)CCO2)cn1
InChIInChI=1S/C16H17F4N3O3S/c1-15(11-8-21-22(2)9-11)10-23(5-6-26-15)13-4-3-12(17)7-14(13)27(24,25)16(18,19)20/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyWZSMRFLBHOKRQQ-UHFFFAOYSA-N
MW407.39 g/mol
LogP2.60
Rot. Bonds3

About 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine

4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine (PubChem CID 133365192) has the molecular formula C16H17F4N3O3S and a molecular weight of 407.39 g/mol. Its IUPAC name is 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine.

Molecular Properties

Compound Name4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine
PubChem CID133365192
Molecular FormulaC16H17F4N3O3S
Molecular Weight407.39 g/mol
Exact Mass407.09
IUPAC Name4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine
SMILESCn1cc(C2(C)CN(c3ccc(F)cc3S(=O)(=O)C(F)(F)F)CCO2)cn1
InChIInChI=1S/C16H17F4N3O3S/c1-15(11-8-21-22(2)9-11)10-23(5-6-26-15)13-4-3-12(17)7-14(13)27(24,25)16(18,19)20/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyWZSMRFLBHOKRQQ-UHFFFAOYSA-N
XLogP2.60
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine?
The IUPAC name of 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine (CID 133365192) is 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine.
What is the SMILES notation for 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine?
The canonical SMILES for 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine is Cn1cc(C2(C)CN(c3ccc(F)cc3S(=O)(=O)C(F)(F)F)CCO2)cn1.
What is the InChIKey of 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine?
The InChIKey is WZSMRFLBHOKRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4N3O3S/c1-15(11-8-21-22(2)9-11)10-23(5-6-26-15)13-4-3-12(17)7-14(13)27(24,25)16(18,19)20/h3-4,7-9H,5-6,10H2,1-2H3.
What are the key properties of 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine?
4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine has a molecular weight of 407.39 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine is sourced from PubChem (CID 133365192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).