7-(2,6-dichloroanilino)-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide

C24H16Cl2F3N5O2 — CID 67503750

IUPAC7-(2,6-dichloroanilino)-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide
SMILESCc1nc2c(o1)c(C(=O)NCc1ccccc1C(F)(F)F)cc1[nH]c(Nc3c(Cl)cccc3Cl)nc12
InChIInChI=1S/C24H16Cl2F3N5O2/c1-11-31-20-19-17(32-23(34-19)33-18-15(25)7-4-8-16(18)26)9-13(21(20)36-11)22(35)30-10-12-5-2-3-6-14(12)24(27,28)29/h2-9H,10H2,1H3,(H,30,35)(H2,32,33,34)
InChIKeyRNYWKAHBIGLXHH-UHFFFAOYSA-N
MW534.33 g/mol
LogP7.01
Rot. Bonds5

About 7-(2,6-dichloroanilino)-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide

7-(2,6-dichloroanilino)-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide (PubChem CID 67503750) has the molecular formula C24H16Cl2F3N5O2 and a molecular weight of 534.33 g/mol. Its IUPAC name is 7-(2,6-dichloroanilino)-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide.

Molecular Properties

Compound Name7-(2,6-dichloroanilino)-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide
PubChem CID67503750
Molecular FormulaC24H16Cl2F3N5O2
Molecular Weight534.33 g/mol
Exact Mass533.06
IUPAC Name7-(2,6-dichloroanilino)-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide
SMILESCc1nc2c(o1)c(C(=O)NCc1ccccc1C(F)(F)F)cc1[nH]c(Nc3c(Cl)cccc3Cl)nc12
InChIInChI=1S/C24H16Cl2F3N5O2/c1-11-31-20-19-17(32-23(34-19)33-18-15(25)7-4-8-16(18)26)9-13(21(20)36-11)22(35)30-10-12-5-2-3-6-14(12)24(27,28)29/h2-9H,10H2,1H3,(H,30,35)(H2,32,33,34)
InChIKeyRNYWKAHBIGLXHH-UHFFFAOYSA-N
XLogP7.01
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.33
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dichloroanilino)-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide?
The IUPAC name of 7-(2,6-dichloroanilino)-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide (CID 67503750) is 7-(2,6-dichloroanilino)-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide.
What is the SMILES notation for 7-(2,6-dichloroanilino)-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide?
The canonical SMILES for 7-(2,6-dichloroanilino)-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide is Cc1nc2c(o1)c(C(=O)NCc1ccccc1C(F)(F)F)cc1[nH]c(Nc3c(Cl)cccc3Cl)nc12.
What is the InChIKey of 7-(2,6-dichloroanilino)-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide?
The InChIKey is RNYWKAHBIGLXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2F3N5O2/c1-11-31-20-19-17(32-23(34-19)33-18-15(25)7-4-8-16(18)26)9-13(21(20)36-11)22(35)30-10-12-5-2-3-6-14(12)24(27,28)29/h2-9H,10H2,1H3,(H,30,35)(H2,32,33,34).
What are the key properties of 7-(2,6-dichloroanilino)-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide?
7-(2,6-dichloroanilino)-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide has a molecular weight of 534.33 g/mol, XLogP of 7.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dichloroanilino)-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide is sourced from PubChem (CID 67503750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).