5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(1-oxothietan-3-yl)pyridine-2-carboxamide

C20H16Cl2F3N3O3S — CID 90284072

IUPAC5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(1-oxothietan-3-yl)pyridine-2-carboxamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cnc1C(=O)NC1CS(=O)C1
InChIInChI=1S/C20H16Cl2F3N3O3S/c1-10-2-11(7-26-17(10)18(29)27-15-8-32(30)9-15)16-6-19(31-28-16,20(23,24)25)12-3-13(21)5-14(22)4-12/h2-5,7,15H,6,8-9H2,1H3,(H,27,29)
InChIKeyPEBIFKDLULJIOQ-UHFFFAOYSA-N
MW506.33 g/mol
LogP4.14
Rot. Bonds4

About 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(1-oxothietan-3-yl)pyridine-2-carboxamide

5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(1-oxothietan-3-yl)pyridine-2-carboxamide (PubChem CID 90284072) has the molecular formula C20H16Cl2F3N3O3S and a molecular weight of 506.33 g/mol. Its IUPAC name is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(1-oxothietan-3-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(1-oxothietan-3-yl)pyridine-2-carboxamide
PubChem CID90284072
Molecular FormulaC20H16Cl2F3N3O3S
Molecular Weight506.33 g/mol
Exact Mass505.02
IUPAC Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(1-oxothietan-3-yl)pyridine-2-carboxamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cnc1C(=O)NC1CS(=O)C1
InChIInChI=1S/C20H16Cl2F3N3O3S/c1-10-2-11(7-26-17(10)18(29)27-15-8-32(30)9-15)16-6-19(31-28-16,20(23,24)25)12-3-13(21)5-14(22)4-12/h2-5,7,15H,6,8-9H2,1H3,(H,27,29)
InChIKeyPEBIFKDLULJIOQ-UHFFFAOYSA-N
XLogP4.14
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.33
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(1-oxothietan-3-yl)pyridine-2-carboxamide?
The IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(1-oxothietan-3-yl)pyridine-2-carboxamide (CID 90284072) is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(1-oxothietan-3-yl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(1-oxothietan-3-yl)pyridine-2-carboxamide?
The canonical SMILES for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(1-oxothietan-3-yl)pyridine-2-carboxamide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cnc1C(=O)NC1CS(=O)C1.
What is the InChIKey of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(1-oxothietan-3-yl)pyridine-2-carboxamide?
The InChIKey is PEBIFKDLULJIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3O3S/c1-10-2-11(7-26-17(10)18(29)27-15-8-32(30)9-15)16-6-19(31-28-16,20(23,24)25)12-3-13(21)5-14(22)4-12/h2-5,7,15H,6,8-9H2,1H3,(H,27,29).
What are the key properties of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(1-oxothietan-3-yl)pyridine-2-carboxamide?
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(1-oxothietan-3-yl)pyridine-2-carboxamide has a molecular weight of 506.33 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(1-oxothietan-3-yl)pyridine-2-carboxamide is sourced from PubChem (CID 90284072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).