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

C22H23F4N3O3S — CID 51049980

IUPACN-[2-[3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1nc(Oc2ccc(F)cc2)cc1-c1cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C22H23F4N3O3S/c1-4-29-19(13-20(27-29)32-18-10-8-17(23)9-11-18)15-6-5-7-16(12-15)21(2,3)28-33(30,31)14-22(24,25)26/h5-13,28H,4,14H2,1-3H3
InChIKeyBPLGPKZXAMMTMS-UHFFFAOYSA-N
MW485.50 g/mol
LogP5.22
Rot. Bonds8

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

N-[2-[3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 51049980) has the molecular formula C22H23F4N3O3S and a molecular weight of 485.50 g/mol. Its IUPAC name is N-[2-[3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
PubChem CID51049980
Molecular FormulaC22H23F4N3O3S
Molecular Weight485.50 g/mol
Exact Mass485.14
IUPAC NameN-[2-[3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1nc(Oc2ccc(F)cc2)cc1-c1cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C22H23F4N3O3S/c1-4-29-19(13-20(27-29)32-18-10-8-17(23)9-11-18)15-6-5-7-16(12-15)21(2,3)28-33(30,31)14-22(24,25)26/h5-13,28H,4,14H2,1-3H3
InChIKeyBPLGPKZXAMMTMS-UHFFFAOYSA-N
XLogP5.22
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 55.22
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-3-(4-fluorophenoxy)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[2-[3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (CID 51049980) is N-[2-[3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[2-[3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[2-[3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is CCn1nc(Oc2ccc(F)cc2)cc1-c1cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c1.
What is the InChIKey of N-[2-[3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is BPLGPKZXAMMTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N3O3S/c1-4-29-19(13-20(27-29)32-18-10-8-17(23)9-11-18)15-6-5-7-16(12-15)21(2,3)28-33(30,31)14-22(24,25)26/h5-13,28H,4,14H2,1-3H3.
What are the key properties of N-[2-[3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
N-[2-[3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 485.50 g/mol, XLogP of 5.22, 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-3-(4-fluorophenoxy)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 51049980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).