4-[2-[3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]morpholine

C27H26F3N3O4S2 — CID 59632765

IUPAC4-[2-[3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]morpholine
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3cccc(OCCN4CCOCC4)c3)s2)c1
InChIInChI=1S/C27H26F3N3O4S2/c1-39(34,35)22-7-2-4-19(16-22)24-8-9-25(38-24)23-18-26(27(28,29)30)31-33(23)20-5-3-6-21(17-20)37-15-12-32-10-13-36-14-11-32/h2-9,16-18H,10-15H2,1H3
InChIKeyOQGHSMOSUNGCQV-UHFFFAOYSA-N
MW577.65 g/mol
LogP5.40
Rot. Bonds8

About 4-[2-[3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]morpholine

4-[2-[3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]morpholine (PubChem CID 59632765) has the molecular formula C27H26F3N3O4S2 and a molecular weight of 577.65 g/mol. Its IUPAC name is 4-[2-[3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]morpholine
PubChem CID59632765
Molecular FormulaC27H26F3N3O4S2
Molecular Weight577.65 g/mol
Exact Mass577.13
IUPAC Name4-[2-[3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]morpholine
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3cccc(OCCN4CCOCC4)c3)s2)c1
InChIInChI=1S/C27H26F3N3O4S2/c1-39(34,35)22-7-2-4-19(16-22)24-8-9-25(38-24)23-18-26(27(28,29)30)31-33(23)20-5-3-6-21(17-20)37-15-12-32-10-13-36-14-11-32/h2-9,16-18H,10-15H2,1H3
InChIKeyOQGHSMOSUNGCQV-UHFFFAOYSA-N
XLogP5.40
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]morpholine?
The IUPAC name of 4-[2-[3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]morpholine (CID 59632765) is 4-[2-[3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]morpholine.
What is the SMILES notation for 4-[2-[3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]morpholine?
The canonical SMILES for 4-[2-[3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]morpholine is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3cccc(OCCN4CCOCC4)c3)s2)c1.
What is the InChIKey of 4-[2-[3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]morpholine?
The InChIKey is OQGHSMOSUNGCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O4S2/c1-39(34,35)22-7-2-4-19(16-22)24-8-9-25(38-24)23-18-26(27(28,29)30)31-33(23)20-5-3-6-21(17-20)37-15-12-32-10-13-36-14-11-32/h2-9,16-18H,10-15H2,1H3.
What are the key properties of 4-[2-[3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]morpholine?
4-[2-[3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]morpholine has a molecular weight of 577.65 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]morpholine is sourced from PubChem (CID 59632765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).