CID 134788237

C20H15Cl2F3N4O3S — CID 134788237

IUPAC—
SMILESO=C(Nc1ccc(Cl)cc1Cl)c1cn2c(n1)CN([S+](=O)([O-])c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C20H15Cl2F3N4O3S/c21-13-4-5-16(15(22)9-13)27-19(30)17-10-28-6-7-29(11-18(28)26-17)33(31,32)14-3-1-2-12(8-14)20(23,24)25/h1-5,8-10H,6-7,11H2,(H-,27,30,31,32)
InChIKeyDPQDSSUHWRSLIQ-UHFFFAOYSA-N
MW519.33 g/mol
LogP4.88
Rot. Bonds4

About CID 134788237

CID 134788237 (PubChem CID 134788237) has the molecular formula C20H15Cl2F3N4O3S and a molecular weight of 519.33 g/mol.

Molecular Properties

Compound NameCID 134788237
PubChem CID134788237
Molecular FormulaC20H15Cl2F3N4O3S
Molecular Weight519.33 g/mol
Exact Mass518.02
IUPAC Name—
SMILESO=C(Nc1ccc(Cl)cc1Cl)c1cn2c(n1)CN([S+](=O)([O-])c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C20H15Cl2F3N4O3S/c21-13-4-5-16(15(22)9-13)27-19(30)17-10-28-6-7-29(11-18(28)26-17)33(31,32)14-3-1-2-12(8-14)20(23,24)25/h1-5,8-10H,6-7,11H2,(H-,27,30,31,32)
InChIKeyDPQDSSUHWRSLIQ-UHFFFAOYSA-N
XLogP4.88
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.33
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 134787406
CID 134787406
1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(2,4-dichlorophenyl)urea
CID 2781467
6-chloro-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 63035993
N-(2,5-dichlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 3512008
2-N,6-N-bis(2-chlorophenyl)-4-(trifluoromethyl)pyridine-2,6-dicarboxamide
CID 30772806
2,6-dichloro-N-(2,4-dichlorophenyl)benzamide
CID 3637585
N-(2,4-dichlorophenyl)-6-hydrazinylpyridine-2-carboxamide
CID 62237594
2,4-dichloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346965
CID 134798005
CID 134798005
1-(4-chlorophenyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91039946
N-(2,4-dichlorophenyl)-1-ethyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide
CID 30133604
2,4-dichloro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1397318

Frequently Asked Questions

What is the IUPAC name of CID 134788237?
The IUPAC name of CID 134788237 (CID 134788237) is not available.
What is the SMILES notation for CID 134788237?
The canonical SMILES for CID 134788237 is O=C(Nc1ccc(Cl)cc1Cl)c1cn2c(n1)CN([S+](=O)([O-])c1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of CID 134788237?
The InChIKey is DPQDSSUHWRSLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N4O3S/c21-13-4-5-16(15(22)9-13)27-19(30)17-10-28-6-7-29(11-18(28)26-17)33(31,32)14-3-1-2-12(8-14)20(23,24)25/h1-5,8-10H,6-7,11H2,(H-,27,30,31,32).
What are the key properties of CID 134788237?
CID 134788237 has a molecular weight of 519.33 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134788237 is sourced from PubChem (CID 134788237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).