3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-oxocyclohexyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

C25H23Cl2F3N2O3S — CID 71467640

IUPAC3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-oxocyclohexyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESO=C1CCCC(NC(=O)c2sc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)c3c2CCCC3)C1
InChIInChI=1S/C25H23Cl2F3N2O3S/c26-14-8-13(9-15(27)10-14)24(25(28,29)30)12-20(32-35-24)21-18-6-1-2-7-19(18)22(36-21)23(34)31-16-4-3-5-17(33)11-16/h8-10,16H,1-7,11-12H2,(H,31,34)
InChIKeyIZDXHCLBWUMHGI-UHFFFAOYSA-N
MW559.44 g/mol
LogP6.76
Rot. Bonds4

About 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-oxocyclohexyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-oxocyclohexyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (PubChem CID 71467640) has the molecular formula C25H23Cl2F3N2O3S and a molecular weight of 559.44 g/mol. Its IUPAC name is 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-oxocyclohexyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.

Molecular Properties

Compound Name3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-oxocyclohexyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
PubChem CID71467640
Molecular FormulaC25H23Cl2F3N2O3S
Molecular Weight559.44 g/mol
Exact Mass558.08
IUPAC Name3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-oxocyclohexyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESO=C1CCCC(NC(=O)c2sc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)c3c2CCCC3)C1
InChIInChI=1S/C25H23Cl2F3N2O3S/c26-14-8-13(9-15(27)10-14)24(25(28,29)30)12-20(32-35-24)21-18-6-1-2-7-19(18)22(36-21)23(34)31-16-4-3-5-17(33)11-16/h8-10,16H,1-7,11-12H2,(H,31,34)
InChIKeyIZDXHCLBWUMHGI-UHFFFAOYSA-N
XLogP6.76
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.44
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-oxocyclohexyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-oxocyclohexyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The IUPAC name of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-oxocyclohexyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (CID 71467640) is 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-oxocyclohexyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.
What is the SMILES notation for 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-oxocyclohexyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The canonical SMILES for 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-oxocyclohexyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is O=C1CCCC(NC(=O)c2sc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)c3c2CCCC3)C1.
What is the InChIKey of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-oxocyclohexyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The InChIKey is IZDXHCLBWUMHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2F3N2O3S/c26-14-8-13(9-15(27)10-14)24(25(28,29)30)12-20(32-35-24)21-18-6-1-2-7-19(18)22(36-21)23(34)31-16-4-3-5-17(33)11-16/h8-10,16H,1-7,11-12H2,(H,31,34).
What are the key properties of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-oxocyclohexyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-oxocyclohexyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide has a molecular weight of 559.44 g/mol, XLogP of 6.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-oxocyclohexyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 71467640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).