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

C24H27F4N3O3S — CID 58757382

IUPACN-[2-[3-[1-ethyl-3-[1-(4-fluorophenoxy)ethyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1nc(C(C)Oc2ccc(F)cc2)cc1-c1cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C24H27F4N3O3S/c1-5-31-22(14-21(29-31)16(2)34-20-11-9-19(25)10-12-20)17-7-6-8-18(13-17)23(3,4)30-35(32,33)15-24(26,27)28/h6-14,16,30H,5,15H2,1-4H3
InChIKeyALXXSWJXHJVDOE-UHFFFAOYSA-N
MW513.56 g/mol
LogP5.57
Rot. Bonds9

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

N-[2-[3-[1-ethyl-3-[1-(4-fluorophenoxy)ethyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 58757382) has the molecular formula C24H27F4N3O3S and a molecular weight of 513.56 g/mol. Its IUPAC name is N-[2-[3-[1-ethyl-3-[1-(4-fluorophenoxy)ethyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[1-ethyl-3-[1-(4-fluorophenoxy)ethyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
PubChem CID58757382
Molecular FormulaC24H27F4N3O3S
Molecular Weight513.56 g/mol
Exact Mass513.17
IUPAC NameN-[2-[3-[1-ethyl-3-[1-(4-fluorophenoxy)ethyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1nc(C(C)Oc2ccc(F)cc2)cc1-c1cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C24H27F4N3O3S/c1-5-31-22(14-21(29-31)16(2)34-20-11-9-19(25)10-12-20)17-7-6-8-18(13-17)23(3,4)30-35(32,33)15-24(26,27)28/h6-14,16,30H,5,15H2,1-4H3
InChIKeyALXXSWJXHJVDOE-UHFFFAOYSA-N
XLogP5.57
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 55.57
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-[1-(4-fluorophenoxy)ethyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[2-[3-[1-ethyl-3-[1-(4-fluorophenoxy)ethyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (CID 58757382) is N-[2-[3-[1-ethyl-3-[1-(4-fluorophenoxy)ethyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[2-[3-[1-ethyl-3-[1-(4-fluorophenoxy)ethyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[2-[3-[1-ethyl-3-[1-(4-fluorophenoxy)ethyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is CCn1nc(C(C)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-[1-(4-fluorophenoxy)ethyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is ALXXSWJXHJVDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N3O3S/c1-5-31-22(14-21(29-31)16(2)34-20-11-9-19(25)10-12-20)17-7-6-8-18(13-17)23(3,4)30-35(32,33)15-24(26,27)28/h6-14,16,30H,5,15H2,1-4H3.
What are the key properties of N-[2-[3-[1-ethyl-3-[1-(4-fluorophenoxy)ethyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
N-[2-[3-[1-ethyl-3-[1-(4-fluorophenoxy)ethyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 513.56 g/mol, XLogP of 5.57, 9 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-[1-(4-fluorophenoxy)ethyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 58757382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).