[1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone

C28H21F6N3O3S2 — CID 176730429

IUPAC[1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)N3CC(SC(F)(F)F)(C(=O)c4ccccc4)C3)cc2)cc1
InChIInChI=1S/C28H21F6N3O3S2/c1-18-7-9-19(10-8-18)23-15-24(27(29,30)31)35-37(23)21-11-13-22(14-12-21)42(39,40)36-16-26(17-36,41-28(32,33)34)25(38)20-5-3-2-4-6-20/h2-15H,16-17H2,1H3
InChIKeyUNYFGTVWHYZVFY-UHFFFAOYSA-N
MW625.62 g/mol
LogP6.75
Rot. Bonds7

About [1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone

[1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone (PubChem CID 176730429) has the molecular formula C28H21F6N3O3S2 and a molecular weight of 625.62 g/mol. Its IUPAC name is [1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone
PubChem CID176730429
Molecular FormulaC28H21F6N3O3S2
Molecular Weight625.62 g/mol
Exact Mass625.09
IUPAC Name[1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)N3CC(SC(F)(F)F)(C(=O)c4ccccc4)C3)cc2)cc1
InChIInChI=1S/C28H21F6N3O3S2/c1-18-7-9-19(10-8-18)23-15-24(27(29,30)31)35-37(23)21-11-13-22(14-12-21)42(39,40)36-16-26(17-36,41-28(32,33)34)25(38)20-5-3-2-4-6-20/h2-15H,16-17H2,1H3
InChIKeyUNYFGTVWHYZVFY-UHFFFAOYSA-N
XLogP6.75
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.62
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-methylphenyl)-1-[4-[3-phenyl-3-(trifluoromethylsulfanyl)azetidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)pyrazole
CID 176730430
(Z)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbenzenecarboximidate
CID 172676023
N,N-dibenzyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 56833773
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylacetamide
CID 10364984
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-phenylbutan-2-one
CID 174437411
sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate
CID 173010956
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide
CID 10094605
(2R)-2-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]oxypropanoic acid
CID 24754915
but-3-enoic acid;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 174591748
5-(4-methylphenyl)-1-[4-(2-methylpropylsulfonyl)phenyl]-3-(trifluoromethyl)pyrazole
CID 167541244
methanesulfonamide;5-(4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 142958737
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine
CID 139199315

Frequently Asked Questions

What is the IUPAC name of [1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone?
The IUPAC name of [1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone (CID 176730429) is [1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone.
What is the SMILES notation for [1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone?
The canonical SMILES for [1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)N3CC(SC(F)(F)F)(C(=O)c4ccccc4)C3)cc2)cc1.
What is the InChIKey of [1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone?
The InChIKey is UNYFGTVWHYZVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F6N3O3S2/c1-18-7-9-19(10-8-18)23-15-24(27(29,30)31)35-37(23)21-11-13-22(14-12-21)42(39,40)36-16-26(17-36,41-28(32,33)34)25(38)20-5-3-2-4-6-20/h2-15H,16-17H2,1H3.
What are the key properties of [1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone?
[1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone has a molecular weight of 625.62 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone is sourced from PubChem (CID 176730429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).