3-(4-bromophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,1-benzoxazole-5-carboxamide

C21H11BrClF3N2O2 — CID 16652021

IUPAC3-(4-bromophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,1-benzoxazole-5-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2noc(-c3ccc(Br)cc3)c2c1
InChIInChI=1S/C21H11BrClF3N2O2/c22-13-4-1-11(2-5-13)19-15-9-12(3-8-18(15)28-30-19)20(29)27-14-6-7-17(23)16(10-14)21(24,25)26/h1-10H,(H,27,29)
InChIKeyCCTBYRPFBGOCNL-UHFFFAOYSA-N
MW495.68 g/mol
LogP7.18
Rot. Bonds3

About 3-(4-bromophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,1-benzoxazole-5-carboxamide

3-(4-bromophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,1-benzoxazole-5-carboxamide (PubChem CID 16652021) has the molecular formula C21H11BrClF3N2O2 and a molecular weight of 495.68 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,1-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,1-benzoxazole-5-carboxamide
PubChem CID16652021
Molecular FormulaC21H11BrClF3N2O2
Molecular Weight495.68 g/mol
Exact Mass493.96
IUPAC Name3-(4-bromophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,1-benzoxazole-5-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2noc(-c3ccc(Br)cc3)c2c1
InChIInChI=1S/C21H11BrClF3N2O2/c22-13-4-1-11(2-5-13)19-15-9-12(3-8-18(15)28-30-19)20(29)27-14-6-7-17(23)16(10-14)21(24,25)26/h1-10H,(H,27,29)
InChIKeyCCTBYRPFBGOCNL-UHFFFAOYSA-N
XLogP7.18
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.68
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-2,1-benzoxazole-5-carboxamide
CID 46350545
N-(3-fluorophenyl)-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide
CID 46350561
N-(3-acetylphenyl)-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide
CID 46350554
(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 6197597
N-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)-2,1-benzoxazole-5-carboxamide
CID 41111162
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 46321552
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-difluorobenzamide
CID 2084506
3-(4-bromophenyl)-5-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-hydroxybenzamide
CID 154270745
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-iodobenzamide
CID 1221652
N-[4-chloro-3-(trifluoromethyl)phenyl]quinoline-7-carboxamide
CID 142343699
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-fluoropyridine-4-carboxamide
CID 61295455
N-[4-[(4-bromobenzoyl)amino]phenyl]-3,4-dichlorobenzamide
CID 21211970

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,1-benzoxazole-5-carboxamide?
The IUPAC name of 3-(4-bromophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,1-benzoxazole-5-carboxamide (CID 16652021) is 3-(4-bromophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,1-benzoxazole-5-carboxamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,1-benzoxazole-5-carboxamide?
The canonical SMILES for 3-(4-bromophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,1-benzoxazole-5-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2noc(-c3ccc(Br)cc3)c2c1.
What is the InChIKey of 3-(4-bromophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,1-benzoxazole-5-carboxamide?
The InChIKey is CCTBYRPFBGOCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11BrClF3N2O2/c22-13-4-1-11(2-5-13)19-15-9-12(3-8-18(15)28-30-19)20(29)27-14-6-7-17(23)16(10-14)21(24,25)26/h1-10H,(H,27,29).
What are the key properties of 3-(4-bromophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,1-benzoxazole-5-carboxamide?
3-(4-bromophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,1-benzoxazole-5-carboxamide has a molecular weight of 495.68 g/mol, XLogP of 7.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,1-benzoxazole-5-carboxamide is sourced from PubChem (CID 16652021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).