CID 134787406

C20H17ClF3N5O3S — CID 134787406

IUPAC—
SMILESO=C(NCc1ccc(Cl)nc1)c1cn2c(n1)CN([S+](=O)([O-])c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C20H17ClF3N5O3S/c21-17-5-4-13(9-25-17)10-26-19(30)16-11-28-6-7-29(12-18(28)27-16)33(31,32)15-3-1-2-14(8-15)20(22,23)24/h1-5,8-9,11H,6-7,10,12H2,(H-,26,30,31,32)
InChIKeyLTYRIANCEZPNPB-UHFFFAOYSA-N
MW499.90 g/mol
LogP3.30
Rot. Bonds5

About CID 134787406

CID 134787406 (PubChem CID 134787406) has the molecular formula C20H17ClF3N5O3S and a molecular weight of 499.90 g/mol.

Molecular Properties

Compound NameCID 134787406
PubChem CID134787406
Molecular FormulaC20H17ClF3N5O3S
Molecular Weight499.90 g/mol
Exact Mass499.07
IUPAC Name—
SMILESO=C(NCc1ccc(Cl)nc1)c1cn2c(n1)CN([S+](=O)([O-])c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C20H17ClF3N5O3S/c21-17-5-4-13(9-25-17)10-26-19(30)16-11-28-6-7-29(12-18(28)27-16)33(31,32)15-3-1-2-14(8-15)20(22,23)24/h1-5,8-9,11H,6-7,10,12H2,(H-,26,30,31,32)
InChIKeyLTYRIANCEZPNPB-UHFFFAOYSA-N
XLogP3.30
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.90
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

CID 134788237
CID 134788237
N-[(4-chlorophenyl)methyl]-2-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 134797239
CID 134787462
CID 134787462
2-[4-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 134799413
N-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]ethyl]-7-methyl-6-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide
CID 167414128
CID 134798005
CID 134798005
N-[(3-chlorophenyl)methyl]-2-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 134796025
N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)benzamide
CID 55801413
N-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 134798525
N-benzyl-1-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide
CID 100816156
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 134796480
7-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 24536944

Frequently Asked Questions

What is the IUPAC name of CID 134787406?
The IUPAC name of CID 134787406 (CID 134787406) is not available.
What is the SMILES notation for CID 134787406?
The canonical SMILES for CID 134787406 is O=C(NCc1ccc(Cl)nc1)c1cn2c(n1)CN([S+](=O)([O-])c1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of CID 134787406?
The InChIKey is LTYRIANCEZPNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O3S/c21-17-5-4-13(9-25-17)10-26-19(30)16-11-28-6-7-29(12-18(28)27-16)33(31,32)15-3-1-2-14(8-15)20(22,23)24/h1-5,8-9,11H,6-7,10,12H2,(H-,26,30,31,32).
What are the key properties of CID 134787406?
CID 134787406 has a molecular weight of 499.90 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134787406 is sourced from PubChem (CID 134787406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).