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

C20H16Cl3F3N2O2 — CID 25182822

IUPACN-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C20H16Cl3F3N2O2/c1-2-18(29)27-10-12-4-3-11(5-16(12)23)17-9-19(30-28-17,20(24,25)26)13-6-14(21)8-15(22)7-13/h3-8H,2,9-10H2,1H3,(H,27,29)
InChIKeyVFYCTRLGMDACOU-UHFFFAOYSA-N
MW479.71 g/mol
LogP6.26
Rot. Bonds5

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

N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide (PubChem CID 25182822) has the molecular formula C20H16Cl3F3N2O2 and a molecular weight of 479.71 g/mol. Its IUPAC name is N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide
PubChem CID25182822
Molecular FormulaC20H16Cl3F3N2O2
Molecular Weight479.71 g/mol
Exact Mass478.02
IUPAC NameN-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C20H16Cl3F3N2O2/c1-2-18(29)27-10-12-4-3-11(5-16(12)23)17-9-19(30-28-17,20(24,25)26)13-6-14(21)8-15(22)7-13/h3-8H,2,9-10H2,1H3,(H,27,29)
InChIKeyVFYCTRLGMDACOU-UHFFFAOYSA-N
XLogP6.26
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.71
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide?
The IUPAC name of N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide (CID 25182822) is N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide.
What is the SMILES notation for N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide?
The canonical SMILES for N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide is CCC(=O)NCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide?
The InChIKey is VFYCTRLGMDACOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3F3N2O2/c1-2-18(29)27-10-12-4-3-11(5-16(12)23)17-9-19(30-28-17,20(24,25)26)13-6-14(21)8-15(22)7-13/h3-8H,2,9-10H2,1H3,(H,27,29).
What are the key properties of N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide?
N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide has a molecular weight of 479.71 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 25182822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).