2-[3-[4-[3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole

C45H29F6N5O — CID 162600746

IUPAC2-[3-[4-[3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
SMILESCC1C=C(c2nnc(-c3ccc(C(F)(F)F)cc3)n2-c2ccc(-c3cc(-c4nc5ccccc5o4)cc(-c4cccc5ncccc45)c3)cc2)C=CC1C(F)(F)F
InChIInChI=1S/C45H29F6N5O/c1-26-22-29(15-20-37(26)45(49,50)51)42-55-54-41(28-11-16-33(17-12-28)44(46,47)48)56(42)34-18-13-27(14-19-34)30-23-31(35-6-4-9-38-36(35)7-5-21-52-38)25-32(24-30)43-53-39-8-2-3-10-40(39)57-43/h2-26,37H,1H3
InChIKeyOQYMQSQLJOJIQO-UHFFFAOYSA-N
MW769.75 g/mol
LogP12.41
Rot. Bonds6

About 2-[3-[4-[3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole

2-[3-[4-[3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole (PubChem CID 162600746) has the molecular formula C45H29F6N5O and a molecular weight of 769.75 g/mol. Its IUPAC name is 2-[3-[4-[3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-[4-[3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
PubChem CID162600746
Molecular FormulaC45H29F6N5O
Molecular Weight769.75 g/mol
Exact Mass769.23
IUPAC Name2-[3-[4-[3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
SMILESCC1C=C(c2nnc(-c3ccc(C(F)(F)F)cc3)n2-c2ccc(-c3cc(-c4nc5ccccc5o4)cc(-c4cccc5ncccc45)c3)cc2)C=CC1C(F)(F)F
InChIInChI=1S/C45H29F6N5O/c1-26-22-29(15-20-37(26)45(49,50)51)42-55-54-41(28-11-16-33(17-12-28)44(46,47)48)56(42)34-18-13-27(14-19-34)30-23-31(35-6-4-9-38-36(35)7-5-21-52-38)25-32(24-30)43-53-39-8-2-3-10-40(39)57-43/h2-26,37H,1H3
InChIKeyOQYMQSQLJOJIQO-UHFFFAOYSA-N
XLogP12.41
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.75
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-[4-[3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole (CID 162600746) is 2-[3-[4-[3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-[4-[3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-[4-[3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole is CC1C=C(c2nnc(-c3ccc(C(F)(F)F)cc3)n2-c2ccc(-c3cc(-c4nc5ccccc5o4)cc(-c4cccc5ncccc45)c3)cc2)C=CC1C(F)(F)F.
What is the InChIKey of 2-[3-[4-[3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole?
The InChIKey is OQYMQSQLJOJIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29F6N5O/c1-26-22-29(15-20-37(26)45(49,50)51)42-55-54-41(28-11-16-33(17-12-28)44(46,47)48)56(42)34-18-13-27(14-19-34)30-23-31(35-6-4-9-38-36(35)7-5-21-52-38)25-32(24-30)43-53-39-8-2-3-10-40(39)57-43/h2-26,37H,1H3.
What are the key properties of 2-[3-[4-[3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole?
2-[3-[4-[3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole has a molecular weight of 769.75 g/mol, XLogP of 12.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole is sourced from PubChem (CID 162600746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).