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

C22H21Cl2F3N2O2 — CID 70650204

IUPACN-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C22H21Cl2F3N2O2/c1-3-4-20(30)28-12-15-6-5-14(7-13(15)2)19-11-21(31-29-19,22(25,26)27)16-8-17(23)10-18(24)9-16/h5-10H,3-4,11-12H2,1-2H3,(H,28,30)
InChIKeyOXNIMFLEZJAEPZ-UHFFFAOYSA-N
MW473.32 g/mol
LogP6.30
Rot. Bonds6

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

N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]butanamide (PubChem CID 70650204) has the molecular formula C22H21Cl2F3N2O2 and a molecular weight of 473.32 g/mol. Its IUPAC name is N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]butanamide.

Molecular Properties

Compound NameN-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]butanamide
PubChem CID70650204
Molecular FormulaC22H21Cl2F3N2O2
Molecular Weight473.32 g/mol
Exact Mass472.09
IUPAC NameN-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C22H21Cl2F3N2O2/c1-3-4-20(30)28-12-15-6-5-14(7-13(15)2)19-11-21(31-29-19,22(25,26)27)16-8-17(23)10-18(24)9-16/h5-10H,3-4,11-12H2,1-2H3,(H,28,30)
InChIKeyOXNIMFLEZJAEPZ-UHFFFAOYSA-N
XLogP6.30
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.32
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]butanamide?
The IUPAC name of N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]butanamide (CID 70650204) is N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]butanamide.
What is the SMILES notation for N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]butanamide?
The canonical SMILES for N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]butanamide is CCCC(=O)NCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]butanamide?
The InChIKey is OXNIMFLEZJAEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F3N2O2/c1-3-4-20(30)28-12-15-6-5-14(7-13(15)2)19-11-21(31-29-19,22(25,26)27)16-8-17(23)10-18(24)9-16/h5-10H,3-4,11-12H2,1-2H3,(H,28,30).
What are the key properties of N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]butanamide?
N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]butanamide has a molecular weight of 473.32 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]butanamide is sourced from PubChem (CID 70650204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).