N-[2,2-dimethyl-3-(1-methylindazol-5-yl)-3-phenylpropyl]-2,2,2-trifluoroethanesulfonamide

C21H24F3N3O2S — CID 68705802

IUPACN-[2,2-dimethyl-3-(1-methylindazol-5-yl)-3-phenylpropyl]-2,2,2-trifluoroethanesulfonamide
SMILESCn1ncc2cc(C(c3ccccc3)C(C)(C)CNS(=O)(=O)CC(F)(F)F)ccc21
InChIInChI=1S/C21H24F3N3O2S/c1-20(2,13-26-30(28,29)14-21(22,23)24)19(15-7-5-4-6-8-15)16-9-10-18-17(11-16)12-25-27(18)3/h4-12,19,26H,13-14H2,1-3H3
InChIKeyHOISZJUBWRKWJF-UHFFFAOYSA-N
MW439.50 g/mol
LogP4.21
Rot. Bonds7

About N-[2,2-dimethyl-3-(1-methylindazol-5-yl)-3-phenylpropyl]-2,2,2-trifluoroethanesulfonamide

N-[2,2-dimethyl-3-(1-methylindazol-5-yl)-3-phenylpropyl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 68705802) has the molecular formula C21H24F3N3O2S and a molecular weight of 439.50 g/mol. Its IUPAC name is N-[2,2-dimethyl-3-(1-methylindazol-5-yl)-3-phenylpropyl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[2,2-dimethyl-3-(1-methylindazol-5-yl)-3-phenylpropyl]-2,2,2-trifluoroethanesulfonamide
PubChem CID68705802
Molecular FormulaC21H24F3N3O2S
Molecular Weight439.50 g/mol
Exact Mass439.15
IUPAC NameN-[2,2-dimethyl-3-(1-methylindazol-5-yl)-3-phenylpropyl]-2,2,2-trifluoroethanesulfonamide
SMILESCn1ncc2cc(C(c3ccccc3)C(C)(C)CNS(=O)(=O)CC(F)(F)F)ccc21
InChIInChI=1S/C21H24F3N3O2S/c1-20(2,13-26-30(28,29)14-21(22,23)24)19(15-7-5-4-6-8-15)16-9-10-18-17(11-16)12-25-27(18)3/h4-12,19,26H,13-14H2,1-3H3
InChIKeyHOISZJUBWRKWJF-UHFFFAOYSA-N
XLogP4.21
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-dimethyl-3-(1-methylindazol-5-yl)-3-phenylpropyl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[2,2-dimethyl-3-(1-methylindazol-5-yl)-3-phenylpropyl]-2,2,2-trifluoroethanesulfonamide (CID 68705802) is N-[2,2-dimethyl-3-(1-methylindazol-5-yl)-3-phenylpropyl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[2,2-dimethyl-3-(1-methylindazol-5-yl)-3-phenylpropyl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[2,2-dimethyl-3-(1-methylindazol-5-yl)-3-phenylpropyl]-2,2,2-trifluoroethanesulfonamide is Cn1ncc2cc(C(c3ccccc3)C(C)(C)CNS(=O)(=O)CC(F)(F)F)ccc21.
What is the InChIKey of N-[2,2-dimethyl-3-(1-methylindazol-5-yl)-3-phenylpropyl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is HOISZJUBWRKWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2S/c1-20(2,13-26-30(28,29)14-21(22,23)24)19(15-7-5-4-6-8-15)16-9-10-18-17(11-16)12-25-27(18)3/h4-12,19,26H,13-14H2,1-3H3.
What are the key properties of N-[2,2-dimethyl-3-(1-methylindazol-5-yl)-3-phenylpropyl]-2,2,2-trifluoroethanesulfonamide?
N-[2,2-dimethyl-3-(1-methylindazol-5-yl)-3-phenylpropyl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 439.50 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dimethyl-3-(1-methylindazol-5-yl)-3-phenylpropyl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 68705802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).