methyl 4-[[3,5-difluoro-N-(pyridin-3-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoate

C28H24F2N2O2 — CID 20624279

IUPACmethyl 4-[[3,5-difluoro-N-(pyridin-3-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(CN(Cc2cccnc2)c2cc(F)cc(F)c2)cc1-c1ccccc1C
InChIInChI=1S/C28H24F2N2O2/c1-19-6-3-4-8-25(19)27-12-20(9-10-26(27)28(33)34-2)17-32(18-21-7-5-11-31-16-21)24-14-22(29)13-23(30)15-24/h3-16H,17-18H2,1-2H3
InChIKeyYCCUMNXPKKPLSL-UHFFFAOYSA-N
MW458.51 g/mol
LogP6.33
Rot. Bonds7

About methyl 4-[[3,5-difluoro-N-(pyridin-3-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoate

methyl 4-[[3,5-difluoro-N-(pyridin-3-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoate (PubChem CID 20624279) has the molecular formula C28H24F2N2O2 and a molecular weight of 458.51 g/mol. Its IUPAC name is methyl 4-[[3,5-difluoro-N-(pyridin-3-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[[3,5-difluoro-N-(pyridin-3-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoate
PubChem CID20624279
Molecular FormulaC28H24F2N2O2
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Namemethyl 4-[[3,5-difluoro-N-(pyridin-3-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(CN(Cc2cccnc2)c2cc(F)cc(F)c2)cc1-c1ccccc1C
InChIInChI=1S/C28H24F2N2O2/c1-19-6-3-4-8-25(19)27-12-20(9-10-26(27)28(33)34-2)17-32(18-21-7-5-11-31-16-21)24-14-22(29)13-23(30)15-24/h3-16H,17-18H2,1-2H3
InChIKeyYCCUMNXPKKPLSL-UHFFFAOYSA-N
XLogP6.33
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Netarsudil
CID 66599893
S9947
CID 656730
Sovesudil
CID 68245749
Methyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
CID 71283262
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
Netarsudil dihydrochloride
CID 66599892
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate
CID 70833120
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 2-[4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetate
CID 71506045

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3,5-difluoro-N-(pyridin-3-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoate?
The IUPAC name of methyl 4-[[3,5-difluoro-N-(pyridin-3-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoate (CID 20624279) is methyl 4-[[3,5-difluoro-N-(pyridin-3-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 4-[[3,5-difluoro-N-(pyridin-3-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 4-[[3,5-difluoro-N-(pyridin-3-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoate is COC(=O)c1ccc(CN(Cc2cccnc2)c2cc(F)cc(F)c2)cc1-c1ccccc1C.
What is the InChIKey of methyl 4-[[3,5-difluoro-N-(pyridin-3-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoate?
The InChIKey is YCCUMNXPKKPLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N2O2/c1-19-6-3-4-8-25(19)27-12-20(9-10-26(27)28(33)34-2)17-32(18-21-7-5-11-31-16-21)24-14-22(29)13-23(30)15-24/h3-16H,17-18H2,1-2H3.
What are the key properties of methyl 4-[[3,5-difluoro-N-(pyridin-3-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoate?
methyl 4-[[3,5-difluoro-N-(pyridin-3-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoate has a molecular weight of 458.51 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3,5-difluoro-N-(pyridin-3-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 20624279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).