2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoic acid

C35H33F3N2O4 — CID 146553405

IUPAC2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoic acid
SMILESCOc1cc(-c2cccc(C(C)(C)C(=O)O)c2)cnc1CN(Cc1ccc(C(F)(F)F)o1)Cc1c(C)ccc2ccccc12
InChIInChI=1S/C35H33F3N2O4/c1-22-12-13-23-8-5-6-11-28(23)29(22)20-40(19-27-14-15-32(44-27)35(36,37)38)21-30-31(43-4)17-25(18-39-30)24-9-7-10-26(16-24)34(2,3)33(41)42/h5-18H,19-21H2,1-4H3,(H,41,42)
InChIKeyFKEHIEZWICJMGS-UHFFFAOYSA-N
MW602.65 g/mol
LogP8.40
Rot. Bonds10

About 2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoic acid

2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoic acid (PubChem CID 146553405) has the molecular formula C35H33F3N2O4 and a molecular weight of 602.65 g/mol. Its IUPAC name is 2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoic acid
PubChem CID146553405
Molecular FormulaC35H33F3N2O4
Molecular Weight602.65 g/mol
Exact Mass602.24
IUPAC Name2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoic acid
SMILESCOc1cc(-c2cccc(C(C)(C)C(=O)O)c2)cnc1CN(Cc1ccc(C(F)(F)F)o1)Cc1c(C)ccc2ccccc12
InChIInChI=1S/C35H33F3N2O4/c1-22-12-13-23-8-5-6-11-28(23)29(22)20-40(19-27-14-15-32(44-27)35(36,37)38)21-30-31(43-4)17-25(18-39-30)24-9-7-10-26(16-24)34(2,3)33(41)42/h5-18H,19-21H2,1-4H3,(H,41,42)
InChIKeyFKEHIEZWICJMGS-UHFFFAOYSA-N
XLogP8.40
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.65
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoic acid (CID 146553405) is 2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoic acid is COc1cc(-c2cccc(C(C)(C)C(=O)O)c2)cnc1CN(Cc1ccc(C(F)(F)F)o1)Cc1c(C)ccc2ccccc12.
What is the InChIKey of 2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoic acid?
The InChIKey is FKEHIEZWICJMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N2O4/c1-22-12-13-23-8-5-6-11-28(23)29(22)20-40(19-27-14-15-32(44-27)35(36,37)38)21-30-31(43-4)17-25(18-39-30)24-9-7-10-26(16-24)34(2,3)33(41)42/h5-18H,19-21H2,1-4H3,(H,41,42).
What are the key properties of 2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoic acid?
2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoic acid has a molecular weight of 602.65 g/mol, XLogP of 8.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 146553405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).