methyl 4-[[(3,5-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate

C29H26F2N2O2 — CID 20624282

IUPACmethyl 4-[[(3,5-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(CN(Cc2cccnc2)Cc2cc(F)cc(F)c2)cc1-c1ccccc1C
InChIInChI=1S/C29H26F2N2O2/c1-20-6-3-4-8-26(20)28-14-21(9-10-27(28)29(34)35-2)17-33(18-22-7-5-11-32-16-22)19-23-12-24(30)15-25(31)13-23/h3-16H,17-19H2,1-2H3
InChIKeyMIXLTXHVGFTTNE-UHFFFAOYSA-N
MW472.54 g/mol
LogP6.32
Rot. Bonds8

About methyl 4-[[(3,5-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate

methyl 4-[[(3,5-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate (PubChem CID 20624282) has the molecular formula C29H26F2N2O2 and a molecular weight of 472.54 g/mol. Its IUPAC name is methyl 4-[[(3,5-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3,5-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate
PubChem CID20624282
Molecular FormulaC29H26F2N2O2
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Namemethyl 4-[[(3,5-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(CN(Cc2cccnc2)Cc2cc(F)cc(F)c2)cc1-c1ccccc1C
InChIInChI=1S/C29H26F2N2O2/c1-20-6-3-4-8-26(20)28-14-21(9-10-27(28)29(34)35-2)17-33(18-22-7-5-11-32-16-22)19-23-12-24(30)15-25(31)13-23/h3-16H,17-19H2,1-2H3
InChIKeyMIXLTXHVGFTTNE-UHFFFAOYSA-N
XLogP6.32
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(3,5-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate with MolForge

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Related Compounds

Sovesudil
CID 68245749
Methyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
CID 71283262
Methyl isoquinoline-5-carboxylate
CID 313259
Methyl 6-pyridin-3-yl-2-naphthoate
CID 11594132
Methyl 3-[({2'-(Aminomethyl)-5'-[(3-Fluoropyridin-4-Yl)carbamoyl]biphenyl-3-Yl}carbonyl)amino]-4-Fluorobenzoate
CID 71505859
Ethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115401
Methyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate
CID 71282961
Methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate
CID 71506022
Methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
CID 71529762
Methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]-4-fluorobenzoate
CID 71506023
2-Methoxyethyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]-4-fluorobenzoate
CID 118737332
Propyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
CID 118737373

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3,5-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate?
The IUPAC name of methyl 4-[[(3,5-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate (CID 20624282) is methyl 4-[[(3,5-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 4-[[(3,5-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 4-[[(3,5-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate is COC(=O)c1ccc(CN(Cc2cccnc2)Cc2cc(F)cc(F)c2)cc1-c1ccccc1C.
What is the InChIKey of methyl 4-[[(3,5-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate?
The InChIKey is MIXLTXHVGFTTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N2O2/c1-20-6-3-4-8-26(20)28-14-21(9-10-27(28)29(34)35-2)17-33(18-22-7-5-11-32-16-22)19-23-12-24(30)15-25(31)13-23/h3-16H,17-19H2,1-2H3.
What are the key properties of methyl 4-[[(3,5-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate?
methyl 4-[[(3,5-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate has a molecular weight of 472.54 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3,5-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 20624282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).