3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid

C26H20F2N2O3 — CID 122178104

IUPAC3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
SMILESC[C@H](c1ccc(F)cc1F)N(Cc1cccc(C(=O)O)c1)C(=O)c1cnc2ccccc2c1
InChIInChI=1S/C26H20F2N2O3/c1-16(22-10-9-21(27)13-23(22)28)30(15-17-5-4-7-19(11-17)26(32)33)25(31)20-12-18-6-2-3-8-24(18)29-14-20/h2-14,16H,15H2,1H3,(H,32,33)/t16-/m1/s1
InChIKeyBIJFFIYUDTYIPE-MRXNPFEDSA-N
MW446.45 g/mol
LogP5.61
Rot. Bonds6

About 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid

3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid (PubChem CID 122178104) has the molecular formula C26H20F2N2O3 and a molecular weight of 446.45 g/mol. Its IUPAC name is 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
PubChem CID122178104
Molecular FormulaC26H20F2N2O3
Molecular Weight446.45 g/mol
Exact Mass446.14
IUPAC Name3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
SMILESC[C@H](c1ccc(F)cc1F)N(Cc1cccc(C(=O)O)c1)C(=O)c1cnc2ccccc2c1
InChIInChI=1S/C26H20F2N2O3/c1-16(22-10-9-21(27)13-23(22)28)30(15-17-5-4-7-19(11-17)26(32)33)25(31)20-12-18-6-2-3-8-24(18)29-14-20/h2-14,16H,15H2,1H3,(H,32,33)/t16-/m1/s1
InChIKeyBIJFFIYUDTYIPE-MRXNPFEDSA-N
XLogP5.61
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid (CID 122178104) is 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid is C[C@H](c1ccc(F)cc1F)N(Cc1cccc(C(=O)O)c1)C(=O)c1cnc2ccccc2c1.
What is the InChIKey of 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid?
The InChIKey is BIJFFIYUDTYIPE-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H20F2N2O3/c1-16(22-10-9-21(27)13-23(22)28)30(15-17-5-4-7-19(11-17)26(32)33)25(31)20-12-18-6-2-3-8-24(18)29-14-20/h2-14,16H,15H2,1H3,(H,32,33)/t16-/m1/s1.
What are the key properties of 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid?
3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid has a molecular weight of 446.45 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122178104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).