N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C23H23F4N3O3S — CID 52949966

IUPACN-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCC(C)(CNC(=O)C1(C(F)(F)F)CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C23H23F4N3O3S/c1-21(2,13-28-20(31)22(10-11-22)23(25,26)27)14-30(16-6-4-3-5-7-16)19-17-9-8-15(24)12-18(17)34(32,33)29-19/h3-9,12H,10-11,13-14H2,1-2H3,(H,28,31)
InChIKeyMZIJPPLPZPKXEU-UHFFFAOYSA-N
MW497.51 g/mol
LogP4.27
Rot. Bonds6

About N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 52949966) has the molecular formula C23H23F4N3O3S and a molecular weight of 497.51 g/mol. Its IUPAC name is N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID52949966
Molecular FormulaC23H23F4N3O3S
Molecular Weight497.51 g/mol
Exact Mass497.14
IUPAC NameN-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCC(C)(CNC(=O)C1(C(F)(F)F)CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C23H23F4N3O3S/c1-21(2,13-28-20(31)22(10-11-22)23(25,26)27)14-30(16-6-4-3-5-7-16)19-17-9-8-15(24)12-18(17)34(32,33)29-19/h3-9,12H,10-11,13-14H2,1-2H3,(H,28,31)
InChIKeyMZIJPPLPZPKXEU-UHFFFAOYSA-N
XLogP4.27
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 52949966) is N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is CC(C)(CNC(=O)C1(C(F)(F)F)CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1.
What is the InChIKey of N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is MZIJPPLPZPKXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N3O3S/c1-21(2,13-28-20(31)22(10-11-22)23(25,26)27)14-30(16-6-4-3-5-7-16)19-17-9-8-15(24)12-18(17)34(32,33)29-19/h3-9,12H,10-11,13-14H2,1-2H3,(H,28,31).
What are the key properties of N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 497.51 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 52949966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).