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

C16H17F4N3O3S — CID 133282019

IUPAC4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-[(4-methylpyrazol-1-yl)methyl]morpholine
SMILESCc1cnn(CC2CN(c3ccc(F)cc3S(=O)(=O)C(F)(F)F)CCO2)c1
InChIInChI=1S/C16H17F4N3O3S/c1-11-7-21-23(8-11)10-13-9-22(4-5-26-13)14-3-2-12(17)6-15(14)27(24,25)16(18,19)20/h2-3,6-8,13H,4-5,9-10H2,1H3
InChIKeyOIEHWBLEEGKGSA-UHFFFAOYSA-N
MW407.39 g/mol
LogP2.53
Rot. Bonds4

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

4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-[(4-methylpyrazol-1-yl)methyl]morpholine (PubChem CID 133282019) 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-[(4-methylpyrazol-1-yl)methyl]morpholine.

Molecular Properties

Compound Name4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-[(4-methylpyrazol-1-yl)methyl]morpholine
PubChem CID133282019
Molecular FormulaC16H17F4N3O3S
Molecular Weight407.39 g/mol
Exact Mass407.09
IUPAC Name4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-[(4-methylpyrazol-1-yl)methyl]morpholine
SMILESCc1cnn(CC2CN(c3ccc(F)cc3S(=O)(=O)C(F)(F)F)CCO2)c1
InChIInChI=1S/C16H17F4N3O3S/c1-11-7-21-23(8-11)10-13-9-22(4-5-26-13)14-3-2-12(17)6-15(14)27(24,25)16(18,19)20/h2-3,6-8,13H,4-5,9-10H2,1H3
InChIKeyOIEHWBLEEGKGSA-UHFFFAOYSA-N
XLogP2.53
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-[(4-methylpyrazol-1-yl)methyl]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-[(4-methylpyrazol-1-yl)methyl]morpholine?
The IUPAC name of 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-[(4-methylpyrazol-1-yl)methyl]morpholine (CID 133282019) is 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-[(4-methylpyrazol-1-yl)methyl]morpholine.
What is the SMILES notation for 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-[(4-methylpyrazol-1-yl)methyl]morpholine?
The canonical SMILES for 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-[(4-methylpyrazol-1-yl)methyl]morpholine is Cc1cnn(CC2CN(c3ccc(F)cc3S(=O)(=O)C(F)(F)F)CCO2)c1.
What is the InChIKey of 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-[(4-methylpyrazol-1-yl)methyl]morpholine?
The InChIKey is OIEHWBLEEGKGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4N3O3S/c1-11-7-21-23(8-11)10-13-9-22(4-5-26-13)14-3-2-12(17)6-15(14)27(24,25)16(18,19)20/h2-3,6-8,13H,4-5,9-10H2,1H3.
What are the key properties of 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-[(4-methylpyrazol-1-yl)methyl]morpholine?
4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-[(4-methylpyrazol-1-yl)methyl]morpholine has a molecular weight of 407.39 g/mol, XLogP of 2.53, 4 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-[(4-methylpyrazol-1-yl)methyl]morpholine is sourced from PubChem (CID 133282019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).