2,2,2-trifluoro-N-[2-[3-[3-[(4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide

C22H24F4N4O2S — CID 11167630

IUPAC2,2,2-trifluoro-N-[2-[3-[3-[(4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide
SMILESCn1nc(CNc2ccc(F)cc2)cc1-c1cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C22H24F4N4O2S/c1-21(2,29-33(31,32)14-22(24,25)26)16-6-4-5-15(11-16)20-12-19(28-30(20)3)13-27-18-9-7-17(23)8-10-18/h4-12,27,29H,13-14H2,1-3H3
InChIKeyRPPFTTNBUQRDKT-UHFFFAOYSA-N
MW484.52 g/mol
LogP4.56
Rot. Bonds8

About 2,2,2-trifluoro-N-[2-[3-[3-[(4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide

2,2,2-trifluoro-N-[2-[3-[3-[(4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide (PubChem CID 11167630) has the molecular formula C22H24F4N4O2S and a molecular weight of 484.52 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[3-[3-[(4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[3-[3-[(4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide
PubChem CID11167630
Molecular FormulaC22H24F4N4O2S
Molecular Weight484.52 g/mol
Exact Mass484.16
IUPAC Name2,2,2-trifluoro-N-[2-[3-[3-[(4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide
SMILESCn1nc(CNc2ccc(F)cc2)cc1-c1cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C22H24F4N4O2S/c1-21(2,29-33(31,32)14-22(24,25)26)16-6-4-5-15(11-16)20-12-19(28-30(20)3)13-27-18-9-7-17(23)8-10-18/h4-12,27,29H,13-14H2,1-3H3
InChIKeyRPPFTTNBUQRDKT-UHFFFAOYSA-N
XLogP4.56
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[3-[3-[(4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[3-[3-[(4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide (CID 11167630) is 2,2,2-trifluoro-N-[2-[3-[3-[(4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[3-[3-[(4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[3-[3-[(4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide is Cn1nc(CNc2ccc(F)cc2)cc1-c1cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[3-[3-[(4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide?
The InChIKey is RPPFTTNBUQRDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N4O2S/c1-21(2,29-33(31,32)14-22(24,25)26)16-6-4-5-15(11-16)20-12-19(28-30(20)3)13-27-18-9-7-17(23)8-10-18/h4-12,27,29H,13-14H2,1-3H3.
What are the key properties of 2,2,2-trifluoro-N-[2-[3-[3-[(4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide?
2,2,2-trifluoro-N-[2-[3-[3-[(4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide has a molecular weight of 484.52 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[3-[3-[(4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide is sourced from PubChem (CID 11167630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).