5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-N-[(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide

C26H22ClF5N6O4S — CID 3798866

IUPAC5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-N-[(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESO=C(NN=Cc1ccc(F)cc1)C1=NOC(CN(CCNc2ncc(C(F)(F)F)cc2Cl)S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C26H22ClF5N6O4S/c27-22-11-17(26(30,31)32)14-34-24(22)33-9-10-38(43(40,41)21-7-5-19(29)6-8-21)15-20-12-23(37-42-20)25(39)36-35-13-16-1-3-18(28)4-2-16/h1-8,11,13-14,20H,9-10,12,15H2,(H,33,34)(H,36,39)
InChIKeyYXNIGENYUQHUAD-UHFFFAOYSA-N
MW645.01 g/mol
LogP4.43
Rot. Bonds11

About 5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-N-[(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide

5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-N-[(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 3798866) has the molecular formula C26H22ClF5N6O4S and a molecular weight of 645.01 g/mol. Its IUPAC name is 5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-N-[(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-N-[(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide
PubChem CID3798866
Molecular FormulaC26H22ClF5N6O4S
Molecular Weight645.01 g/mol
Exact Mass644.10
IUPAC Name5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-N-[(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESO=C(NN=Cc1ccc(F)cc1)C1=NOC(CN(CCNc2ncc(C(F)(F)F)cc2Cl)S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C26H22ClF5N6O4S/c27-22-11-17(26(30,31)32)14-34-24(22)33-9-10-38(43(40,41)21-7-5-19(29)6-8-21)15-20-12-23(37-42-20)25(39)36-35-13-16-1-3-18(28)4-2-16/h1-8,11,13-14,20H,9-10,12,15H2,(H,33,34)(H,36,39)
InChIKeyYXNIGENYUQHUAD-UHFFFAOYSA-N
XLogP4.43
TPSA125.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.01
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-N-[(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-N-[(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-N-[(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 3798866) is 5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-N-[(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-N-[(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-N-[(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide is O=C(NN=Cc1ccc(F)cc1)C1=NOC(CN(CCNc2ncc(C(F)(F)F)cc2Cl)S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-N-[(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The InChIKey is YXNIGENYUQHUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF5N6O4S/c27-22-11-17(26(30,31)32)14-34-24(22)33-9-10-38(43(40,41)21-7-5-19(29)6-8-21)15-20-12-23(37-42-20)25(39)36-35-13-16-1-3-18(28)4-2-16/h1-8,11,13-14,20H,9-10,12,15H2,(H,33,34)(H,36,39).
What are the key properties of 5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-N-[(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide?
5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-N-[(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 645.01 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-N-[(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 3798866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).