CID 87738171

C32H33AsCl2F3N2O3S — CID 87738171

IUPAC—
SMILESO=C(CC([As]S(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1)NC1CCCc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C32H33AsCl2F3N2O3S/c34-25-15-23(16-26(35)18-25)29(33-44(42,43)27-8-5-7-24(17-27)32(36,37)38)19-31(41)39-30-9-4-6-22-14-21(10-11-28(22)30)20-40-12-2-1-3-13-40/h5,7-8,10-11,14-18,29-30H,1-4,6,9,12-13,19-20H2,(H,39,41)
InChIKeyOYRWOVFWSVQPTG-UHFFFAOYSA-N
MW728.52 g/mol
LogP7.72
Rot. Bonds9

About CID 87738171

CID 87738171 (PubChem CID 87738171) has the molecular formula C32H33AsCl2F3N2O3S and a molecular weight of 728.52 g/mol.

Molecular Properties

Compound NameCID 87738171
PubChem CID87738171
Molecular FormulaC32H33AsCl2F3N2O3S
Molecular Weight728.52 g/mol
Exact Mass727.08
IUPAC Name—
SMILESO=C(CC([As]S(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1)NC1CCCc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C32H33AsCl2F3N2O3S/c34-25-15-23(16-26(35)18-25)29(33-44(42,43)27-8-5-7-24(17-27)32(36,37)38)19-31(41)39-30-9-4-6-22-14-21(10-11-28(22)30)20-40-12-2-1-3-13-40/h5,7-8,10-11,14-18,29-30H,1-4,6,9,12-13,19-20H2,(H,39,41)
InChIKeyOYRWOVFWSVQPTG-UHFFFAOYSA-N
XLogP7.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.52
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4,4,4-trifluoro-N-[6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 11635676
(3R)-3-phenyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 11284846
3-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-3-phenyl-N-[6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 68930745
3-(3,5-dichlorophenyl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68927786
(3S)-4,4,4-trifluoro-N-[(1R)-6-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 154292506
N-[6-(2,5-dihydropyrrol-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68932209
(3R)-N-[(1R)-6-[(3,3-dimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4,4,4-trifluoro-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 154211926
(3R)-3-[(3,5-difluorophenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 154260878
(3S)-3-[(2,3-dichlorophenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 11556150
(3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 154164442
(3R)-3-phenyl-N-[(1R)-6-(3-piperidin-1-ylprop-1-en-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 11331054
(3R)-3-phenyl-N-[(1R)-6-(1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792105

Frequently Asked Questions

What is the IUPAC name of CID 87738171?
The IUPAC name of CID 87738171 (CID 87738171) is not available.
What is the SMILES notation for CID 87738171?
The canonical SMILES for CID 87738171 is O=C(CC([As]S(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1)NC1CCCc2cc(CN3CCCCC3)ccc21.
What is the InChIKey of CID 87738171?
The InChIKey is OYRWOVFWSVQPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33AsCl2F3N2O3S/c34-25-15-23(16-26(35)18-25)29(33-44(42,43)27-8-5-7-24(17-27)32(36,37)38)19-31(41)39-30-9-4-6-22-14-21(10-11-28(22)30)20-40-12-2-1-3-13-40/h5,7-8,10-11,14-18,29-30H,1-4,6,9,12-13,19-20H2,(H,39,41).
What are the key properties of CID 87738171?
CID 87738171 has a molecular weight of 728.52 g/mol, XLogP of 7.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87738171 is sourced from PubChem (CID 87738171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).