N-methyl-3-[1-(oxetan-3-yl)imidazol-4-yl]-N-propyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfinamide

C22H24F3N5O2S — CID 164596026

IUPACN-methyl-3-[1-(oxetan-3-yl)imidazol-4-yl]-N-propyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfinamide
SMILESCCCN(C)S(=O)c1ccc(Nc2ccc(C(F)(F)F)cn2)c(-c2cn(C3COC3)cn2)c1
InChIInChI=1S/C22H24F3N5O2S/c1-3-8-29(2)33(31)17-5-6-19(28-21-7-4-15(10-26-21)22(23,24)25)18(9-17)20-11-30(14-27-20)16-12-32-13-16/h4-7,9-11,14,16H,3,8,12-13H2,1-2H3,(H,26,28)
InChIKeyCPYZZZBXJYLQNB-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.64
Rot. Bonds8

About N-methyl-3-[1-(oxetan-3-yl)imidazol-4-yl]-N-propyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfinamide

N-methyl-3-[1-(oxetan-3-yl)imidazol-4-yl]-N-propyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfinamide (PubChem CID 164596026) has the molecular formula C22H24F3N5O2S and a molecular weight of 479.53 g/mol. Its IUPAC name is N-methyl-3-[1-(oxetan-3-yl)imidazol-4-yl]-N-propyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfinamide.

Molecular Properties

Compound NameN-methyl-3-[1-(oxetan-3-yl)imidazol-4-yl]-N-propyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfinamide
PubChem CID164596026
Molecular FormulaC22H24F3N5O2S
Molecular Weight479.53 g/mol
Exact Mass479.16
IUPAC NameN-methyl-3-[1-(oxetan-3-yl)imidazol-4-yl]-N-propyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfinamide
SMILESCCCN(C)S(=O)c1ccc(Nc2ccc(C(F)(F)F)cn2)c(-c2cn(C3COC3)cn2)c1
InChIInChI=1S/C22H24F3N5O2S/c1-3-8-29(2)33(31)17-5-6-19(28-21-7-4-15(10-26-21)22(23,24)25)18(9-17)20-11-30(14-27-20)16-12-32-13-16/h4-7,9-11,14,16H,3,8,12-13H2,1-2H3,(H,26,28)
InChIKeyCPYZZZBXJYLQNB-UHFFFAOYSA-N
XLogP4.64
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[1-(oxetan-3-yl)imidazol-4-yl]-N-propyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfinamide?
The IUPAC name of N-methyl-3-[1-(oxetan-3-yl)imidazol-4-yl]-N-propyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfinamide (CID 164596026) is N-methyl-3-[1-(oxetan-3-yl)imidazol-4-yl]-N-propyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfinamide.
What is the SMILES notation for N-methyl-3-[1-(oxetan-3-yl)imidazol-4-yl]-N-propyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfinamide?
The canonical SMILES for N-methyl-3-[1-(oxetan-3-yl)imidazol-4-yl]-N-propyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfinamide is CCCN(C)S(=O)c1ccc(Nc2ccc(C(F)(F)F)cn2)c(-c2cn(C3COC3)cn2)c1.
What is the InChIKey of N-methyl-3-[1-(oxetan-3-yl)imidazol-4-yl]-N-propyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfinamide?
The InChIKey is CPYZZZBXJYLQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O2S/c1-3-8-29(2)33(31)17-5-6-19(28-21-7-4-15(10-26-21)22(23,24)25)18(9-17)20-11-30(14-27-20)16-12-32-13-16/h4-7,9-11,14,16H,3,8,12-13H2,1-2H3,(H,26,28).
What are the key properties of N-methyl-3-[1-(oxetan-3-yl)imidazol-4-yl]-N-propyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfinamide?
N-methyl-3-[1-(oxetan-3-yl)imidazol-4-yl]-N-propyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfinamide has a molecular weight of 479.53 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[1-(oxetan-3-yl)imidazol-4-yl]-N-propyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfinamide is sourced from PubChem (CID 164596026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).