N-[3-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide

C24H23F6N3O3S — CID 89418683

IUPACN-[3-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1nc(-c2cccc(C3(NS(=O)(=O)CC(F)(F)F)COC3)c2)cc1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H23F6N3O3S/c1-2-33-20(10-16-6-8-18(9-7-16)24(28,29)30)12-21(31-33)17-4-3-5-19(11-17)22(13-36-14-22)32-37(34,35)15-23(25,26)27/h3-9,11-12,32H,2,10,13-15H2,1H3
InChIKeyHQNCZTNHHOGGEM-UHFFFAOYSA-N
MW547.52 g/mol
LogP4.89
Rot. Bonds8

About N-[3-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide

N-[3-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 89418683) has the molecular formula C24H23F6N3O3S and a molecular weight of 547.52 g/mol. Its IUPAC name is N-[3-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide
PubChem CID89418683
Molecular FormulaC24H23F6N3O3S
Molecular Weight547.52 g/mol
Exact Mass547.14
IUPAC NameN-[3-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1nc(-c2cccc(C3(NS(=O)(=O)CC(F)(F)F)COC3)c2)cc1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H23F6N3O3S/c1-2-33-20(10-16-6-8-18(9-7-16)24(28,29)30)12-21(31-33)17-4-3-5-19(11-17)22(13-36-14-22)32-37(34,35)15-23(25,26)27/h3-9,11-12,32H,2,10,13-15H2,1H3
InChIKeyHQNCZTNHHOGGEM-UHFFFAOYSA-N
XLogP4.89
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.52
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoro-N-[1-(3-{3-[(4-fluorophenylamino)methyl]-1-methyl-1H-pyrazol-5-yl}phenyl)-1-methylethyl]ethanesulfonamide
CID 11167630
N-{1-[3-(1-Ethyl-3-{[4-(trifluoromethyl)-3,6-dihydropyridin-1(2H)-yl]methyl}-1H-pyrazol-5-yl)phenyl]-1-methylethyl}-2,2,2-trifluoroethanesulfonamide
CID 11191918
2,2,2-Trifluoro-N-[1-(3-{3-[(ethyl{4-fluorophenyl}amino)methyl]-1-methyl-1H-pyrazol-5-yl}phenyl)-1-methylethyl]ethanesulfonamide
CID 11295224
N-[2-[3-[2-ethyl-5-(morpholin-4-ylmethyl)pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
CID 11454314
2,2,2-Trifluoroethanesulfonic acid {1-[3-(3-hydroxymethyl-1-methyl-1h-pyrazol-5-yl)-phenyl]-1-methylethyl}-amide
CID 58757355
2,2,2-Trifluoroethanesulfonic acid {1-[3-(3-dimethoxymethyl-1-methyl-1h-pyrazol-5-yl)-phenyl]-1-methylethyl}-amide
CID 58757362
2,2,2-Trifluoroethanesulfonic acid (1-{3-[1-ethyl-3-(1-hydroxyethyl)-1H-pyrazol-5-yl]-phenyl}-1-methylethyl)-amide
CID 58757367
N-[2-[3-(1,3-diethylpyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
CID 58757370
N-[3-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide
CID 71274705
N-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]ethanesulfonamide
CID 71274734
N-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide
CID 89418687
3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-[(2-methylpyrazol-3-yl)methyl]oxetan-3-amine
CID 124188700

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[3-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide (CID 89418683) is N-[3-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[3-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[3-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide is CCn1nc(-c2cccc(C3(NS(=O)(=O)CC(F)(F)F)COC3)c2)cc1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is HQNCZTNHHOGGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N3O3S/c1-2-33-20(10-16-6-8-18(9-7-16)24(28,29)30)12-21(31-33)17-4-3-5-19(11-17)22(13-36-14-22)32-37(34,35)15-23(25,26)27/h3-9,11-12,32H,2,10,13-15H2,1H3.
What are the key properties of N-[3-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide?
N-[3-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 547.52 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 89418683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).