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

C25H21F3N2O3 — CID 69075322

IUPACN-[3-(5-methyl-1,3-benzoxazol-2-yl)-4-propan-2-yloxyphenyl]-2-(trifluoromethyl)benzamide
SMILESCc1ccc2oc(-c3cc(NC(=O)c4ccccc4C(F)(F)F)ccc3OC(C)C)nc2c1
InChIInChI=1S/C25H21F3N2O3/c1-14(2)32-21-11-9-16(29-23(31)17-6-4-5-7-19(17)25(26,27)28)13-18(21)24-30-20-12-15(3)8-10-22(20)33-24/h4-14H,1-3H3,(H,29,31)
InChIKeyAVATUWFZYXACJC-UHFFFAOYSA-N
MW454.45 g/mol
LogP6.86
Rot. Bonds5

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

N-[3-(5-methyl-1,3-benzoxazol-2-yl)-4-propan-2-yloxyphenyl]-2-(trifluoromethyl)benzamide (PubChem CID 69075322) has the molecular formula C25H21F3N2O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is N-[3-(5-methyl-1,3-benzoxazol-2-yl)-4-propan-2-yloxyphenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(5-methyl-1,3-benzoxazol-2-yl)-4-propan-2-yloxyphenyl]-2-(trifluoromethyl)benzamide
PubChem CID69075322
Molecular FormulaC25H21F3N2O3
Molecular Weight454.45 g/mol
Exact Mass454.15
IUPAC NameN-[3-(5-methyl-1,3-benzoxazol-2-yl)-4-propan-2-yloxyphenyl]-2-(trifluoromethyl)benzamide
SMILESCc1ccc2oc(-c3cc(NC(=O)c4ccccc4C(F)(F)F)ccc3OC(C)C)nc2c1
InChIInChI=1S/C25H21F3N2O3/c1-14(2)32-21-11-9-16(29-23(31)17-6-4-5-7-19(17)25(26,27)28)13-18(21)24-30-20-12-15(3)8-10-22(20)33-24/h4-14H,1-3H3,(H,29,31)
InChIKeyAVATUWFZYXACJC-UHFFFAOYSA-N
XLogP6.86
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(5-methyl-1,3-benzoxazol-2-yl)-4-propan-2-yloxyphenyl]-2-(trifluoromethoxy)benzamide
CID 69074322
N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3-(trifluoromethyl)benzamide
CID 71959468
2-fluoro-N-[4-hydroxy-3-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 135477395
2-methyl-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 698044
N-(3-methylphenyl)-2-(trifluoromethyl)benzamide
CID 846758
2-fluoro-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 2244594
2-methoxy-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17127516
2-chloro-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1126393
2-chloro-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-methylbenzamide
CID 2294657
N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide
CID 1049602
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide
CID 40947791
N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-methylbenzamide
CID 17101713

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-methyl-1,3-benzoxazol-2-yl)-4-propan-2-yloxyphenyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(5-methyl-1,3-benzoxazol-2-yl)-4-propan-2-yloxyphenyl]-2-(trifluoromethyl)benzamide (CID 69075322) is N-[3-(5-methyl-1,3-benzoxazol-2-yl)-4-propan-2-yloxyphenyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(5-methyl-1,3-benzoxazol-2-yl)-4-propan-2-yloxyphenyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(5-methyl-1,3-benzoxazol-2-yl)-4-propan-2-yloxyphenyl]-2-(trifluoromethyl)benzamide is Cc1ccc2oc(-c3cc(NC(=O)c4ccccc4C(F)(F)F)ccc3OC(C)C)nc2c1.
What is the InChIKey of N-[3-(5-methyl-1,3-benzoxazol-2-yl)-4-propan-2-yloxyphenyl]-2-(trifluoromethyl)benzamide?
The InChIKey is AVATUWFZYXACJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3/c1-14(2)32-21-11-9-16(29-23(31)17-6-4-5-7-19(17)25(26,27)28)13-18(21)24-30-20-12-15(3)8-10-22(20)33-24/h4-14H,1-3H3,(H,29,31).
What are the key properties of N-[3-(5-methyl-1,3-benzoxazol-2-yl)-4-propan-2-yloxyphenyl]-2-(trifluoromethyl)benzamide?
N-[3-(5-methyl-1,3-benzoxazol-2-yl)-4-propan-2-yloxyphenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 454.45 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-methyl-1,3-benzoxazol-2-yl)-4-propan-2-yloxyphenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 69075322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).