N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]butanamide

C22H18BrClF6N2O2 — CID 45138986

IUPACN-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc(C2=NOC(c3cc(Br)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C22H18BrClF6N2O2/c1-2-3-19(33)31-11-13-5-4-12(6-17(13)24)18-10-20(34-32-18,22(28,29)30)14-7-15(21(25,26)27)9-16(23)8-14/h4-9H,2-3,10-11H2,1H3,(H,31,33)
InChIKeyPCUIHRSCBMAMIH-UHFFFAOYSA-N
MW571.74 g/mol
LogP7.12
Rot. Bonds6

About N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]butanamide

N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]butanamide (PubChem CID 45138986) has the molecular formula C22H18BrClF6N2O2 and a molecular weight of 571.74 g/mol. Its IUPAC name is N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]butanamide.

Molecular Properties

Compound NameN-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]butanamide
PubChem CID45138986
Molecular FormulaC22H18BrClF6N2O2
Molecular Weight571.74 g/mol
Exact Mass570.01
IUPAC NameN-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc(C2=NOC(c3cc(Br)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C22H18BrClF6N2O2/c1-2-3-19(33)31-11-13-5-4-12(6-17(13)24)18-10-20(34-32-18,22(28,29)30)14-7-15(21(25,26)27)9-16(23)8-14/h4-9H,2-3,10-11H2,1H3,(H,31,33)
InChIKeyPCUIHRSCBMAMIH-UHFFFAOYSA-N
XLogP7.12
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.74
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-methylpropanamide
CID 25182515
N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide
CID 25182822
N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide
CID 44628298
N-[[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide
CID 44628300
4-[4-bromo-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 44631923
N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]propanamide
CID 45110110
N-[[2-chloro-4-[5-(3,5-dibromo-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-methylbutanethioamide
CID 53379110
N-{5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-2-fluorobenzyl}acetamide
CID 53477083
N-{2-chloro-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]benzyl}acetamide
CID 53477198
N-(2-bromo-5-(5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)benzyl)acetamide
CID 53477199
N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclopropanecarboxamide
CID 54767503
N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl]cyclobutanecarboxamide
CID 54767672

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]butanamide?
The IUPAC name of N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]butanamide (CID 45138986) is N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]butanamide.
What is the SMILES notation for N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]butanamide?
The canonical SMILES for N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]butanamide is CCCC(=O)NCc1ccc(C2=NOC(c3cc(Br)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Cl.
What is the InChIKey of N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]butanamide?
The InChIKey is PCUIHRSCBMAMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClF6N2O2/c1-2-3-19(33)31-11-13-5-4-12(6-17(13)24)18-10-20(34-32-18,22(28,29)30)14-7-15(21(25,26)27)9-16(23)8-14/h4-9H,2-3,10-11H2,1H3,(H,31,33).
What are the key properties of N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]butanamide?
N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]butanamide has a molecular weight of 571.74 g/mol, XLogP of 7.12, 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-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]butanamide is sourced from PubChem (CID 45138986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).