CID 87621408

C23H19AsF3N2O3 — CID 87621408

IUPAC—
SMILESCNC(=O)c1cc(Oc2cccc(CC[As]C(=O)c3cccc(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C23H19AsF3N2O3/c1-28-22(31)20-14-19(9-11-29-20)32-18-7-2-4-15(12-18)8-10-24-21(30)16-5-3-6-17(13-16)23(25,26)27/h2-7,9,11-14H,8,10H2,1H3,(H,28,31)
InChIKeyCKNMIGIMYMEDHB-UHFFFAOYSA-N
MW503.33 g/mol
LogP4.76
Rot. Bonds8

About CID 87621408

CID 87621408 (PubChem CID 87621408) has the molecular formula C23H19AsF3N2O3 and a molecular weight of 503.33 g/mol.

Molecular Properties

Compound NameCID 87621408
PubChem CID87621408
Molecular FormulaC23H19AsF3N2O3
Molecular Weight503.33 g/mol
Exact Mass503.06
IUPAC Name—
SMILESCNC(=O)c1cc(Oc2cccc(CC[As]C(=O)c3cccc(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C23H19AsF3N2O3/c1-28-22(31)20-14-19(9-11-29-20)32-18-7-2-4-15(12-18)8-10-24-21(30)16-5-3-6-17(13-16)23(25,26)27/h2-7,9,11-14H,8,10H2,1H3,(H,28,31)
InChIKeyCKNMIGIMYMEDHB-UHFFFAOYSA-N
XLogP4.76
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.33
LogP ≤ 54.76
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

4-[3-(2-aminoethyl)phenoxy]-N-methylpyridine-2-carboxamide
CID 59685040
N-methyl-4-[3-[2-[[3-(trifluoromethoxy)benzoyl]amino]ethyl]phenoxy]pyridine-2-carboxamide
CID 25050892
N-methyl-4-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenoxy]pyridine-2-carboxamide
CID 70682282
4-[3-[3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 58674619
N-methyl-4-[[3-[[3-(trifluoromethyl)benzoyl]amino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 86604284
N'-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 58968812
4-[3-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 25051719
N-methyl-4-[3-[[[3-(trifluoromethoxy)benzoyl]amino]carbamoyl]phenoxy]pyridine-2-carboxamide
CID 11248488
4-[3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]phenoxy]pyridine-2-carboxamide
CID 11683382
N'-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11408487
4-methylbenzenesulfonic acid;N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridine-2-carboxamide
CID 71609370
N-methyl-4-[3-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]phenoxy]pyridine-2-carboxamide
CID 25050084

Frequently Asked Questions

What is the IUPAC name of CID 87621408?
The IUPAC name of CID 87621408 (CID 87621408) is not available.
What is the SMILES notation for CID 87621408?
The canonical SMILES for CID 87621408 is CNC(=O)c1cc(Oc2cccc(CC[As]C(=O)c3cccc(C(F)(F)F)c3)c2)ccn1.
What is the InChIKey of CID 87621408?
The InChIKey is CKNMIGIMYMEDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19AsF3N2O3/c1-28-22(31)20-14-19(9-11-29-20)32-18-7-2-4-15(12-18)8-10-24-21(30)16-5-3-6-17(13-16)23(25,26)27/h2-7,9,11-14H,8,10H2,1H3,(H,28,31).
What are the key properties of CID 87621408?
CID 87621408 has a molecular weight of 503.33 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87621408 is sourced from PubChem (CID 87621408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).