2-[[(2R)-1-(4-hydroxyphenyl)pentan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

C29H25F3N2O4 — CID 72946458

IUPAC2-[[(2R)-1-(4-hydroxyphenyl)pentan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESCCC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIInChI=1S/C29H25F3N2O4/c1-2-4-21(13-17-7-10-22(35)11-8-17)33-27(36)26-16-24(28(37)38)23-15-19(9-12-25(23)34-26)18-5-3-6-20(14-18)29(30,31)32/h3,5-12,14-16,21,35H,2,4,13H2,1H3,(H,33,36)(H,37,38)/t21-/m1/s1
InChIKeyDDIHZTFUIFPFOO-OAQYLSRUSA-N
MW522.52 g/mol
LogP6.47
Rot. Bonds8

About 2-[[(2R)-1-(4-hydroxyphenyl)pentan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

2-[[(2R)-1-(4-hydroxyphenyl)pentan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 72946458) has the molecular formula C29H25F3N2O4 and a molecular weight of 522.52 g/mol. Its IUPAC name is 2-[[(2R)-1-(4-hydroxyphenyl)pentan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2R)-1-(4-hydroxyphenyl)pentan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
PubChem CID72946458
Molecular FormulaC29H25F3N2O4
Molecular Weight522.52 g/mol
Exact Mass522.18
IUPAC Name2-[[(2R)-1-(4-hydroxyphenyl)pentan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESCCC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIInChI=1S/C29H25F3N2O4/c1-2-4-21(13-17-7-10-22(35)11-8-17)33-27(36)26-16-24(28(37)38)23-15-19(9-12-25(23)34-26)18-5-3-6-20(14-18)29(30,31)32/h3,5-12,14-16,21,35H,2,4,13H2,1H3,(H,33,36)(H,37,38)/t21-/m1/s1
InChIKeyDDIHZTFUIFPFOO-OAQYLSRUSA-N
XLogP6.47
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-(4-hydroxyphenyl)pentan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[[(2R)-1-(4-hydroxyphenyl)pentan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (CID 72946458) is 2-[[(2R)-1-(4-hydroxyphenyl)pentan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[[(2R)-1-(4-hydroxyphenyl)pentan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[[(2R)-1-(4-hydroxyphenyl)pentan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is CCC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1.
What is the InChIKey of 2-[[(2R)-1-(4-hydroxyphenyl)pentan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is DDIHZTFUIFPFOO-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H25F3N2O4/c1-2-4-21(13-17-7-10-22(35)11-8-17)33-27(36)26-16-24(28(37)38)23-15-19(9-12-25(23)34-26)18-5-3-6-20(14-18)29(30,31)32/h3,5-12,14-16,21,35H,2,4,13H2,1H3,(H,33,36)(H,37,38)/t21-/m1/s1.
What are the key properties of 2-[[(2R)-1-(4-hydroxyphenyl)pentan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
2-[[(2R)-1-(4-hydroxyphenyl)pentan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 522.52 g/mol, XLogP of 6.47, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-(4-hydroxyphenyl)pentan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 72946458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).