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

C23H14Cl2F3N5O2 — CID 67502581

IUPAC7-(2,6-dichloroanilino)-2-methyl-N-[4-(trifluoromethyl)phenyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide
SMILESCc1nc2c(o1)c(C(=O)Nc1ccc(C(F)(F)F)cc1)cc1[nH]c(Nc3c(Cl)cccc3Cl)nc12
InChIInChI=1S/C23H14Cl2F3N5O2/c1-10-29-19-18-16(31-22(33-18)32-17-14(24)3-2-4-15(17)25)9-13(20(19)35-10)21(34)30-12-7-5-11(6-8-12)23(26,27)28/h2-9H,1H3,(H,30,34)(H2,31,32,33)
InChIKeyQMLJXTJDSMWRMB-UHFFFAOYSA-N
MW520.30 g/mol
LogP7.33
Rot. Bonds4

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

7-(2,6-dichloroanilino)-2-methyl-N-[4-(trifluoromethyl)phenyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide (PubChem CID 67502581) has the molecular formula C23H14Cl2F3N5O2 and a molecular weight of 520.30 g/mol. Its IUPAC name is 7-(2,6-dichloroanilino)-2-methyl-N-[4-(trifluoromethyl)phenyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide.

Molecular Properties

Compound Name7-(2,6-dichloroanilino)-2-methyl-N-[4-(trifluoromethyl)phenyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide
PubChem CID67502581
Molecular FormulaC23H14Cl2F3N5O2
Molecular Weight520.30 g/mol
Exact Mass519.05
IUPAC Name7-(2,6-dichloroanilino)-2-methyl-N-[4-(trifluoromethyl)phenyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide
SMILESCc1nc2c(o1)c(C(=O)Nc1ccc(C(F)(F)F)cc1)cc1[nH]c(Nc3c(Cl)cccc3Cl)nc12
InChIInChI=1S/C23H14Cl2F3N5O2/c1-10-29-19-18-16(31-22(33-18)32-17-14(24)3-2-4-15(17)25)9-13(20(19)35-10)21(34)30-12-7-5-11(6-8-12)23(26,27)28/h2-9H,1H3,(H,30,34)(H2,31,32,33)
InChIKeyQMLJXTJDSMWRMB-UHFFFAOYSA-N
XLogP7.33
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.30
LogP ≤ 57.33
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-[4-(trifluoromethyl)phenyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide?
The IUPAC name of 7-(2,6-dichloroanilino)-2-methyl-N-[4-(trifluoromethyl)phenyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide (CID 67502581) is 7-(2,6-dichloroanilino)-2-methyl-N-[4-(trifluoromethyl)phenyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide.
What is the SMILES notation for 7-(2,6-dichloroanilino)-2-methyl-N-[4-(trifluoromethyl)phenyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide?
The canonical SMILES for 7-(2,6-dichloroanilino)-2-methyl-N-[4-(trifluoromethyl)phenyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide is Cc1nc2c(o1)c(C(=O)Nc1ccc(C(F)(F)F)cc1)cc1[nH]c(Nc3c(Cl)cccc3Cl)nc12.
What is the InChIKey of 7-(2,6-dichloroanilino)-2-methyl-N-[4-(trifluoromethyl)phenyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide?
The InChIKey is QMLJXTJDSMWRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2F3N5O2/c1-10-29-19-18-16(31-22(33-18)32-17-14(24)3-2-4-15(17)25)9-13(20(19)35-10)21(34)30-12-7-5-11(6-8-12)23(26,27)28/h2-9H,1H3,(H,30,34)(H2,31,32,33).
What are the key properties of 7-(2,6-dichloroanilino)-2-methyl-N-[4-(trifluoromethyl)phenyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide?
7-(2,6-dichloroanilino)-2-methyl-N-[4-(trifluoromethyl)phenyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide has a molecular weight of 520.30 g/mol, XLogP of 7.33, 4 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-[4-(trifluoromethyl)phenyl]-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide is sourced from PubChem (CID 67502581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).