N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3-(trifluoromethyl)benzamide

C23H16ClF3N2O2 — CID 71959468

IUPACN-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3-(trifluoromethyl)benzamide
SMILESCc1ccc2oc(-c3cc(NC(=O)c4ccc(C)c(C(F)(F)F)c4)ccc3Cl)nc2c1
InChIInChI=1S/C23H16ClF3N2O2/c1-12-3-8-20-19(9-12)29-22(31-20)16-11-15(6-7-18(16)24)28-21(30)14-5-4-13(2)17(10-14)23(25,26)27/h3-11H,1-2H3,(H,28,30)
InChIKeyPSDLXWNGGWUYPL-UHFFFAOYSA-N
MW444.84 g/mol
LogP7.04
Rot. Bonds3

About N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3-(trifluoromethyl)benzamide

N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3-(trifluoromethyl)benzamide (PubChem CID 71959468) has the molecular formula C23H16ClF3N2O2 and a molecular weight of 444.84 g/mol. Its IUPAC name is N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3-(trifluoromethyl)benzamide
PubChem CID71959468
Molecular FormulaC23H16ClF3N2O2
Molecular Weight444.84 g/mol
Exact Mass444.09
IUPAC NameN-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3-(trifluoromethyl)benzamide
SMILESCc1ccc2oc(-c3cc(NC(=O)c4ccc(C)c(C(F)(F)F)c4)ccc3Cl)nc2c1
InChIInChI=1S/C23H16ClF3N2O2/c1-12-3-8-20-19(9-12)29-22(31-20)16-11-15(6-7-18(16)24)28-21(30)14-5-4-13(2)17(10-14)23(25,26)27/h3-11H,1-2H3,(H,28,30)
InChIKeyPSDLXWNGGWUYPL-UHFFFAOYSA-N
XLogP7.04
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.84
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-N-[2-(2-chloro-5-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 58985881
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-propan-2-ylbenzamide
CID 3125099
N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 23883701
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-chloro-4-methylbenzamide
CID 23731964
N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3,5-dimethylbenzamide
CID 19631384
N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-ethylbenzamide
CID 3893327
3-chloro-4-methyl-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)benzamide
CID 3556146
3,4-dichloro-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3952497
N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide
CID 23959755
N-[3-(5-methyl-1,3-benzoxazol-2-yl)-4-propan-2-yloxyphenyl]-2-(trifluoromethyl)benzamide
CID 69075322
N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1364062
2-(4-tert-butylphenoxy)-N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 2721135

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3-(trifluoromethyl)benzamide (CID 71959468) is N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3-(trifluoromethyl)benzamide is Cc1ccc2oc(-c3cc(NC(=O)c4ccc(C)c(C(F)(F)F)c4)ccc3Cl)nc2c1.
What is the InChIKey of N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3-(trifluoromethyl)benzamide?
The InChIKey is PSDLXWNGGWUYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N2O2/c1-12-3-8-20-19(9-12)29-22(31-20)16-11-15(6-7-18(16)24)28-21(30)14-5-4-13(2)17(10-14)23(25,26)27/h3-11H,1-2H3,(H,28,30).
What are the key properties of N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3-(trifluoromethyl)benzamide?
N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 444.84 g/mol, XLogP of 7.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 71959468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).