2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid

C33H27F6N5O6 — CID 160735571

IUPAC2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid
SMILESCc1cnc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)nc1C.O=C(O)c1cc(C(F)(F)F)ccc1C(=O)Nc1ccc2c(n1)CCCC2
InChIInChI=1S/C18H15F3N2O3.C15H12F3N3O3/c19-18(20,21)11-6-7-12(13(9-11)17(25)26)16(24)23-15-8-5-10-3-1-2-4-14(10)22-15;1-7-6-19-14(20-8(7)2)21-12(22)10-4-3-9(15(16,17)18)5-11(10)13(23)24/h5-9H,1-4H2,(H,25,26)(H,22,23,24);3-6H,1-2H3,(H,23,24)(H,19,20,21,22)
InChIKeyRUXBRLPBKLDFAG-UHFFFAOYSA-N
MW703.60 g/mol
LogP6.99
Rot. Bonds6

About 2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid

2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid (PubChem CID 160735571) has the molecular formula C33H27F6N5O6 and a molecular weight of 703.60 g/mol. Its IUPAC name is 2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid
PubChem CID160735571
Molecular FormulaC33H27F6N5O6
Molecular Weight703.60 g/mol
Exact Mass703.19
IUPAC Name2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid
SMILESCc1cnc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)nc1C.O=C(O)c1cc(C(F)(F)F)ccc1C(=O)Nc1ccc2c(n1)CCCC2
InChIInChI=1S/C18H15F3N2O3.C15H12F3N3O3/c19-18(20,21)11-6-7-12(13(9-11)17(25)26)16(24)23-15-8-5-10-3-1-2-4-14(10)22-15;1-7-6-19-14(20-8(7)2)21-12(22)10-4-3-9(15(16,17)18)5-11(10)13(23)24/h5-9H,1-4H2,(H,25,26)(H,22,23,24);3-6H,1-2H3,(H,23,24)(H,19,20,21,22)
InChIKeyRUXBRLPBKLDFAG-UHFFFAOYSA-N
XLogP6.99
TPSA171.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.60
LogP ≤ 56.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid (CID 160735571) is 2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid is Cc1cnc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)nc1C.O=C(O)c1cc(C(F)(F)F)ccc1C(=O)Nc1ccc2c(n1)CCCC2.
What is the InChIKey of 2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid?
The InChIKey is RUXBRLPBKLDFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3.C15H12F3N3O3/c19-18(20,21)11-6-7-12(13(9-11)17(25)26)16(24)23-15-8-5-10-3-1-2-4-14(10)22-15;1-7-6-19-14(20-8(7)2)21-12(22)10-4-3-9(15(16,17)18)5-11(10)13(23)24/h5-9H,1-4H2,(H,25,26)(H,22,23,24);3-6H,1-2H3,(H,23,24)(H,19,20,21,22).
What are the key properties of 2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid?
2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid has a molecular weight of 703.60 g/mol, XLogP of 6.99, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 160735571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).