N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]propanamide

C19H17Cl2F3N2O2S — CID 54766756

IUPACN-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]propanamide
SMILESCCC(=O)NCc1sc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C19H17Cl2F3N2O2S/c1-3-17(27)25-9-16-10(2)4-15(29-16)14-8-18(28-26-14,19(22,23)24)11-5-12(20)7-13(21)6-11/h4-7H,3,8-9H2,1-2H3,(H,25,27)
InChIKeyKXDLETIOWXOCQJ-UHFFFAOYSA-N
MW465.32 g/mol
LogP5.97
Rot. Bonds5

About N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]propanamide

N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]propanamide (PubChem CID 54766756) has the molecular formula C19H17Cl2F3N2O2S and a molecular weight of 465.32 g/mol. Its IUPAC name is N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]propanamide.

Molecular Properties

Compound NameN-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]propanamide
PubChem CID54766756
Molecular FormulaC19H17Cl2F3N2O2S
Molecular Weight465.32 g/mol
Exact Mass464.03
IUPAC NameN-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]propanamide
SMILESCCC(=O)NCc1sc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C19H17Cl2F3N2O2S/c1-3-17(27)25-9-16-10(2)4-15(29-16)14-8-18(28-26-14,19(22,23)24)11-5-12(20)7-13(21)6-11/h4-7H,3,8-9H2,1-2H3,(H,25,27)
InChIKeyKXDLETIOWXOCQJ-UHFFFAOYSA-N
XLogP5.97
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.32
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]propanamide?
The IUPAC name of N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]propanamide (CID 54766756) is N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]propanamide.
What is the SMILES notation for N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]propanamide?
The canonical SMILES for N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]propanamide is CCC(=O)NCc1sc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]propanamide?
The InChIKey is KXDLETIOWXOCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F3N2O2S/c1-3-17(27)25-9-16-10(2)4-15(29-16)14-8-18(28-26-14,19(22,23)24)11-5-12(20)7-13(21)6-11/h4-7H,3,8-9H2,1-2H3,(H,25,27).
What are the key properties of N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]propanamide?
N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]propanamide has a molecular weight of 465.32 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]propanamide is sourced from PubChem (CID 54766756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).