N-[2-[3-[1-ethyl-5-[2-fluoro-4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide

C23H22F7N3O3S — CID 52913132

IUPACN-[2-[3-[1-ethyl-5-[2-fluoro-4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c2)cc1Oc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C23H22F7N3O3S/c1-4-33-20(36-19-9-8-16(11-17(19)24)23(28,29)30)12-18(31-33)14-6-5-7-15(10-14)21(2,3)32-37(34,35)13-22(25,26)27/h5-12,32H,4,13H2,1-3H3
InChIKeyAIASHZXSTOIEOI-UHFFFAOYSA-N
MW553.50 g/mol
LogP6.24
Rot. Bonds8

About N-[2-[3-[1-ethyl-5-[2-fluoro-4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide

N-[2-[3-[1-ethyl-5-[2-fluoro-4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 52913132) has the molecular formula C23H22F7N3O3S and a molecular weight of 553.50 g/mol. Its IUPAC name is N-[2-[3-[1-ethyl-5-[2-fluoro-4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[1-ethyl-5-[2-fluoro-4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
PubChem CID52913132
Molecular FormulaC23H22F7N3O3S
Molecular Weight553.50 g/mol
Exact Mass553.13
IUPAC NameN-[2-[3-[1-ethyl-5-[2-fluoro-4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c2)cc1Oc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C23H22F7N3O3S/c1-4-33-20(36-19-9-8-16(11-17(19)24)23(28,29)30)12-18(31-33)14-6-5-7-15(10-14)21(2,3)32-37(34,35)13-22(25,26)27/h5-12,32H,4,13H2,1-3H3
InChIKeyAIASHZXSTOIEOI-UHFFFAOYSA-N
XLogP6.24
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.50
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-ethyl-5-[2-fluoro-4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[2-[3-[1-ethyl-5-[2-fluoro-4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (CID 52913132) is N-[2-[3-[1-ethyl-5-[2-fluoro-4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[2-[3-[1-ethyl-5-[2-fluoro-4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[2-[3-[1-ethyl-5-[2-fluoro-4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is CCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c2)cc1Oc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of N-[2-[3-[1-ethyl-5-[2-fluoro-4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is AIASHZXSTOIEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F7N3O3S/c1-4-33-20(36-19-9-8-16(11-17(19)24)23(28,29)30)12-18(31-33)14-6-5-7-15(10-14)21(2,3)32-37(34,35)13-22(25,26)27/h5-12,32H,4,13H2,1-3H3.
What are the key properties of N-[2-[3-[1-ethyl-5-[2-fluoro-4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
N-[2-[3-[1-ethyl-5-[2-fluoro-4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 553.50 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[1-ethyl-5-[2-fluoro-4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 52913132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).