2-[2-methyl-4-[[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid

C29H27F3N2O4S — CID 10302976

IUPAC2-[2-methyl-4-[[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)oc2CN(C)Cc2cccnc2)ccc1OCC(=O)O
InChIInChI=1S/C29H27F3N2O4S/c1-19-12-24(9-10-25(19)37-17-28(35)36)39-18-22-13-26(21-5-7-23(8-6-21)29(30,31)32)38-27(22)16-34(2)15-20-4-3-11-33-14-20/h3-14H,15-18H2,1-2H3,(H,35,36)
InChIKeySPBGXUAHMQXDRP-UHFFFAOYSA-N
MW556.61 g/mol
LogP7.06
Rot. Bonds11

About 2-[2-methyl-4-[[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid

2-[2-methyl-4-[[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 10302976) has the molecular formula C29H27F3N2O4S and a molecular weight of 556.61 g/mol. Its IUPAC name is 2-[2-methyl-4-[[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID10302976
Molecular FormulaC29H27F3N2O4S
Molecular Weight556.61 g/mol
Exact Mass556.16
IUPAC Name2-[2-methyl-4-[[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)oc2CN(C)Cc2cccnc2)ccc1OCC(=O)O
InChIInChI=1S/C29H27F3N2O4S/c1-19-12-24(9-10-25(19)37-17-28(35)36)39-18-22-13-26(21-5-7-23(8-6-21)29(30,31)32)38-27(22)16-34(2)15-20-4-3-11-33-14-20/h3-14H,15-18H2,1-2H3,(H,35,36)
InChIKeySPBGXUAHMQXDRP-UHFFFAOYSA-N
XLogP7.06
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid (CID 10302976) is 2-[2-methyl-4-[[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid is Cc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)oc2CN(C)Cc2cccnc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is SPBGXUAHMQXDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O4S/c1-19-12-24(9-10-25(19)37-17-28(35)36)39-18-22-13-26(21-5-7-23(8-6-21)29(30,31)32)38-27(22)16-34(2)15-20-4-3-11-33-14-20/h3-14H,15-18H2,1-2H3,(H,35,36).
What are the key properties of 2-[2-methyl-4-[[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 556.61 g/mol, XLogP of 7.06, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 10302976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).