CID 167009596

C22H24F3N4O3S- — CID 167009596

IUPAC—
SMILES[H]/N=[S-](=O)/c1ccc(C(=O)Nc2cccc(OCCC(F)(F)F)n2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C22H24F3N4O3S/c23-22(24,25)10-13-32-19-3-1-2-18(27-19)28-20(30)16-5-4-15(33(26)31)14-17(16)29-11-8-21(6-7-21)9-12-29/h1-5,14,26H,6-13H2,(H,27,28,30)/q-1
InChIKeyNZDUCASJFHJLJB-UHFFFAOYSA-N
MW481.52 g/mol
LogP5.13
Rot. Bonds7

About CID 167009596

CID 167009596 (PubChem CID 167009596) has the molecular formula C22H24F3N4O3S- and a molecular weight of 481.52 g/mol.

Molecular Properties

Compound NameCID 167009596
PubChem CID167009596
Molecular FormulaC22H24F3N4O3S-
Molecular Weight481.52 g/mol
Exact Mass481.15
IUPAC Name—
SMILES[H]/N=[S-](=O)/c1ccc(C(=O)Nc2cccc(OCCC(F)(F)F)n2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C22H24F3N4O3S/c23-22(24,25)10-13-32-19-3-1-2-18(27-19)28-20(30)16-5-4-15(33(26)31)14-17(16)29-11-8-21(6-7-21)9-12-29/h1-5,14,26H,6-13H2,(H,27,28,30)/q-1
InChIKeyNZDUCASJFHJLJB-UHFFFAOYSA-N
XLogP5.13
TPSA95.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]-N-[6-(3,3,3-trifluoropropoxy)pyridin-2-yl]benzamide
CID 151837327
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[6-(3,3,3-trifluoropropoxy)pyridin-2-yl]benzamide
CID 153625017
2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-N-[6-(3,3,3-trifluoropropoxy)pyridin-2-yl]benzamide
CID 153625058
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(difluoromethoxy)pyridin-2-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 151821729
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(cyclopropylmethoxy)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide
CID 153624990
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[6-(3,3,3-trifluoropropoxy)pyridin-2-yl]benzamide
CID 153625019
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[6-(4,4,4-trifluoro-3-hydroxybutoxy)-2-pyridinyl]benzamide
CID 153625042
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methyl-6-(3,3,3-trifluoropropoxy)pyridin-2-yl]benzamide
CID 153625060
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[6-(2-hydroxy-2-methylpropoxy)-2-pyridinyl]benzamide
CID 153625139
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(1-cyclopropylethoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 153625301
2-(6-azaspiro[2.5]octan-6-yl)-4-(azetidin-3-ylsulfonyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid
CID 154942867
2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3,3,3-trifluoropropoxy)pyridin-2-yl]benzamide
CID 154957723

Frequently Asked Questions

What is the IUPAC name of CID 167009596?
The IUPAC name of CID 167009596 (CID 167009596) is not available.
What is the SMILES notation for CID 167009596?
The canonical SMILES for CID 167009596 is [H]/N=[S-](=O)/c1ccc(C(=O)Nc2cccc(OCCC(F)(F)F)n2)c(N2CCC3(CC2)CC3)c1.
What is the InChIKey of CID 167009596?
The InChIKey is NZDUCASJFHJLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N4O3S/c23-22(24,25)10-13-32-19-3-1-2-18(27-19)28-20(30)16-5-4-15(33(26)31)14-17(16)29-11-8-21(6-7-21)9-12-29/h1-5,14,26H,6-13H2,(H,27,28,30)/q-1.
What are the key properties of CID 167009596?
CID 167009596 has a molecular weight of 481.52 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167009596 is sourced from PubChem (CID 167009596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).