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

C27H22ClF7N6O4S — CID 20850925

IUPAC5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESO=C(N/N=C/c1ccc(C(F)(F)F)cc1)C1=NOC(CN(CCNc2ncc(C(F)(F)F)cc2Cl)S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C27H22ClF7N6O4S/c28-22-11-18(27(33,34)35)14-37-24(22)36-9-10-41(46(43,44)21-7-5-19(29)6-8-21)15-20-12-23(40-45-20)25(42)39-38-13-16-1-3-17(4-2-16)26(30,31)32/h1-8,11,13-14,20H,9-10,12,15H2,(H,36,37)(H,39,42)/b38-13+
InChIKeyBJPIGQCNFFVNGY-ORYDSYBTSA-N
MW695.02 g/mol
LogP5.31
Rot. Bonds11

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

5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 20850925) has the molecular formula C27H22ClF7N6O4S and a molecular weight of 695.02 g/mol. Its IUPAC name is 5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-N-[(E)-[4-(trifluoromethyl)phenyl]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-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide
PubChem CID20850925
Molecular FormulaC27H22ClF7N6O4S
Molecular Weight695.02 g/mol
Exact Mass694.10
IUPAC Name5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESO=C(N/N=C/c1ccc(C(F)(F)F)cc1)C1=NOC(CN(CCNc2ncc(C(F)(F)F)cc2Cl)S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C27H22ClF7N6O4S/c28-22-11-18(27(33,34)35)14-37-24(22)36-9-10-41(46(43,44)21-7-5-19(29)6-8-21)15-20-12-23(40-45-20)25(42)39-38-13-16-1-3-17(4-2-16)26(30,31)32/h1-8,11,13-14,20H,9-10,12,15H2,(H,36,37)(H,39,42)/b38-13+
InChIKeyBJPIGQCNFFVNGY-ORYDSYBTSA-N
XLogP5.31
TPSA125.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.02
LogP ≤ 55.31
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-N-[(E)-[4-(trifluoromethyl)phenyl]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-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 20850925) is 5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-N-[(E)-[4-(trifluoromethyl)phenyl]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-[(E)-[4-(trifluoromethyl)phenyl]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-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide is O=C(N/N=C/c1ccc(C(F)(F)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-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The InChIKey is BJPIGQCNFFVNGY-ORYDSYBTSA-N. The full InChI is InChI=1S/C27H22ClF7N6O4S/c28-22-11-18(27(33,34)35)14-37-24(22)36-9-10-41(46(43,44)21-7-5-19(29)6-8-21)15-20-12-23(40-45-20)25(42)39-38-13-16-1-3-17(4-2-16)26(30,31)32/h1-8,11,13-14,20H,9-10,12,15H2,(H,36,37)(H,39,42)/b38-13+.
What are the key properties of 5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide?
5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 695.02 g/mol, XLogP of 5.31, 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-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 20850925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).