2,2,2-trifluoro-N-[3-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide

C22H19F6N3O4S — CID 89414376

IUPAC2,2,2-trifluoro-N-[3-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide
SMILESCn1nc(-c2cccc(C3(NS(=O)(=O)CC(F)(F)F)COC3)c2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19F6N3O4S/c1-31-19(35-17-7-5-15(6-8-17)22(26,27)28)10-18(29-31)14-3-2-4-16(9-14)20(11-34-12-20)30-36(32,33)13-21(23,24)25/h2-10,30H,11-13H2,1H3
InChIKeyLNZQDFPTELYBSQ-UHFFFAOYSA-N
MW535.47 g/mol
LogP4.61
Rot. Bonds7

About 2,2,2-trifluoro-N-[3-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide

2,2,2-trifluoro-N-[3-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide (PubChem CID 89414376) has the molecular formula C22H19F6N3O4S and a molecular weight of 535.47 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide
PubChem CID89414376
Molecular FormulaC22H19F6N3O4S
Molecular Weight535.47 g/mol
Exact Mass535.10
IUPAC Name2,2,2-trifluoro-N-[3-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide
SMILESCn1nc(-c2cccc(C3(NS(=O)(=O)CC(F)(F)F)COC3)c2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19F6N3O4S/c1-31-19(35-17-7-5-15(6-8-17)22(26,27)28)10-18(29-31)14-3-2-4-16(9-14)20(11-34-12-20)30-36(32,33)13-21(23,24)25/h2-10,30H,11-13H2,1H3
InChIKeyLNZQDFPTELYBSQ-UHFFFAOYSA-N
XLogP4.61
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide (CID 89414376) is 2,2,2-trifluoro-N-[3-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide is Cn1nc(-c2cccc(C3(NS(=O)(=O)CC(F)(F)F)COC3)c2)cc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-[3-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide?
The InChIKey is LNZQDFPTELYBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N3O4S/c1-31-19(35-17-7-5-15(6-8-17)22(26,27)28)10-18(29-31)14-3-2-4-16(9-14)20(11-34-12-20)30-36(32,33)13-21(23,24)25/h2-10,30H,11-13H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[3-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide?
2,2,2-trifluoro-N-[3-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide has a molecular weight of 535.47 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-[3-[1-methyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide is sourced from PubChem (CID 89414376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).