2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5-quinolin-8-ylbenzoate

C25H13F6N2O3- — CID 59060346

IUPAC2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5-quinolin-8-ylbenzoate
SMILESO=C(Nc1ccc(-c2cccc3cccnc23)cc1C(=O)[O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H14F6N2O3/c26-24(27,28)16-9-15(10-17(12-16)25(29,30)31)22(34)33-20-7-6-14(11-19(20)23(35)36)18-5-1-3-13-4-2-8-32-21(13)18/h1-12H,(H,33,34)(H,35,36)/p-1
InChIKeyYHSNZNRQEONBLT-UHFFFAOYSA-M
MW503.38 g/mol
LogP5.56
Rot. Bonds4

About 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5-quinolin-8-ylbenzoate

2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5-quinolin-8-ylbenzoate (PubChem CID 59060346) has the molecular formula C25H13F6N2O3- and a molecular weight of 503.38 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5-quinolin-8-ylbenzoate.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5-quinolin-8-ylbenzoate
PubChem CID59060346
Molecular FormulaC25H13F6N2O3-
Molecular Weight503.38 g/mol
Exact Mass503.08
IUPAC Name2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5-quinolin-8-ylbenzoate
SMILESO=C(Nc1ccc(-c2cccc3cccnc23)cc1C(=O)[O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H14F6N2O3/c26-24(27,28)16-9-15(10-17(12-16)25(29,30)31)22(34)33-20-7-6-14(11-19(20)23(35)36)18-5-1-3-13-4-2-8-32-21(13)18/h1-12H,(H,33,34)(H,35,36)/p-1
InChIKeyYHSNZNRQEONBLT-UHFFFAOYSA-M
XLogP5.56
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.38
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-quinolin-8-yloxybut-2-ynyl)-3,5-bis(trifluoromethyl)benzamide
CID 90579722
N-[2-(dimethylcarbamoyl)phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 39233175
2-(2-pyridin-2-ylphenyl)-N-quinolin-8-yl-5-(trifluoromethyl)benzamide
CID 132546156
2-anilino-N-quinolin-8-yl-5-(trifluoromethyl)benzamide
CID 134849172
N-(2-carbamoylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 60592332
8-(3-quinolin-8-ylphenyl)quinoline
CID 90955641
N-[2-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 58829989
methyl 3-quinolin-8-ylbenzoate
CID 4189037
8-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]quinoline-7-carboxamide
CID 18372533
N-[2-(propylcarbamoyl)phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 134460179
8-[4-[7-[3-chloro-5-(trifluoromethyl)phenyl]naphthalen-2-yl]phenyl]quinoline
CID 170290221
6-(trifluoromethyl)quinoline-8-carboxylic acid
CID 129318996

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5-quinolin-8-ylbenzoate?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5-quinolin-8-ylbenzoate (CID 59060346) is 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5-quinolin-8-ylbenzoate.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5-quinolin-8-ylbenzoate?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5-quinolin-8-ylbenzoate is O=C(Nc1ccc(-c2cccc3cccnc23)cc1C(=O)[O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5-quinolin-8-ylbenzoate?
The InChIKey is YHSNZNRQEONBLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H14F6N2O3/c26-24(27,28)16-9-15(10-17(12-16)25(29,30)31)22(34)33-20-7-6-14(11-19(20)23(35)36)18-5-1-3-13-4-2-8-32-21(13)18/h1-12H,(H,33,34)(H,35,36)/p-1.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5-quinolin-8-ylbenzoate?
2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5-quinolin-8-ylbenzoate has a molecular weight of 503.38 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-5-quinolin-8-ylbenzoate is sourced from PubChem (CID 59060346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).