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

C21H16BrCl2F3N2O2 — CID 87225391

IUPACN-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br)C1CC1
InChIInChI=1S/C21H16BrCl2F3N2O2/c22-17-5-12(3-4-13(17)10-28-19(30)11-1-2-11)18-9-20(31-29-18,21(25,26)27)14-6-15(23)8-16(24)7-14/h3-8,11H,1-2,9-10H2,(H,28,30)
InChIKeySIYPPYMQOQPFRW-UHFFFAOYSA-N
MW536.18 g/mol
LogP6.36
Rot. Bonds5

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

N-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide (PubChem CID 87225391) has the molecular formula C21H16BrCl2F3N2O2 and a molecular weight of 536.18 g/mol. Its IUPAC name is N-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide
PubChem CID87225391
Molecular FormulaC21H16BrCl2F3N2O2
Molecular Weight536.18 g/mol
Exact Mass533.97
IUPAC NameN-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br)C1CC1
InChIInChI=1S/C21H16BrCl2F3N2O2/c22-17-5-12(3-4-13(17)10-28-19(30)11-1-2-11)18-9-20(31-29-18,21(25,26)27)14-6-15(23)8-16(24)7-14/h3-8,11H,1-2,9-10H2,(H,28,30)
InChIKeySIYPPYMQOQPFRW-UHFFFAOYSA-N
XLogP6.36
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.18
LogP ≤ 56.36
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
2-chloro-N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]acetamide
CID 25182662
N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide
CID 25182822
N-[[2-cyano-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide
CID 44628297
N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide
CID 44628298
N-[[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-isoxazol-3-yl]-2-chloro-phenyl]methyl]butanamide
CID 45138986
2-cyclopropyl-N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]acetamide
CID 53477082
N-{5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-2-fluorobenzyl}cyclopropanecarboxamide
CID 53477084
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
3-(2-Bromo-4-(5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)phenyl)-1-(cyclopropanecarbonyl)azetidine-3-carbonitrile
CID 56654400

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide (CID 87225391) is N-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide is O=C(NCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br)C1CC1.
What is the InChIKey of N-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide?
The InChIKey is SIYPPYMQOQPFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrCl2F3N2O2/c22-17-5-12(3-4-13(17)10-28-19(30)11-1-2-11)18-9-20(31-29-18,21(25,26)27)14-6-15(23)8-16(24)7-14/h3-8,11H,1-2,9-10H2,(H,28,30).
What are the key properties of N-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide?
N-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 536.18 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 87225391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).