2-[3-[4-[[(2-ethylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

C36H34F3NO3 — CID 146553349

IUPAC2-[3-[4-[[(2-ethylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCCc1ccc2ccccc2c1CN(Cc1ccc(-c2cccc(C(C)(C)C(=O)O)c2)cc1)Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C36H34F3NO3/c1-4-25-16-17-27-8-5-6-11-31(27)32(25)23-40(22-30-18-19-33(43-30)36(37,38)39)21-24-12-14-26(15-13-24)28-9-7-10-29(20-28)35(2,3)34(41)42/h5-20H,4,21-23H2,1-3H3,(H,41,42)
InChIKeyNGVZWFYSCJXAML-UHFFFAOYSA-N
MW585.67 g/mol
LogP9.25
Rot. Bonds10

About 2-[3-[4-[[(2-ethylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

2-[3-[4-[[(2-ethylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 146553349) has the molecular formula C36H34F3NO3 and a molecular weight of 585.67 g/mol. Its IUPAC name is 2-[3-[4-[[(2-ethylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[4-[[(2-ethylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
PubChem CID146553349
Molecular FormulaC36H34F3NO3
Molecular Weight585.67 g/mol
Exact Mass585.25
IUPAC Name2-[3-[4-[[(2-ethylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCCc1ccc2ccccc2c1CN(Cc1ccc(-c2cccc(C(C)(C)C(=O)O)c2)cc1)Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C36H34F3NO3/c1-4-25-16-17-27-8-5-6-11-31(27)32(25)23-40(22-30-18-19-33(43-30)36(37,38)39)21-24-12-14-26(15-13-24)28-9-7-10-29(20-28)35(2,3)34(41)42/h5-20H,4,21-23H2,1-3H3,(H,41,42)
InChIKeyNGVZWFYSCJXAML-UHFFFAOYSA-N
XLogP9.25
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.67
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(2-ethylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[4-[[(2-ethylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (CID 146553349) is 2-[3-[4-[[(2-ethylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[4-[[(2-ethylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[4-[[(2-ethylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is CCc1ccc2ccccc2c1CN(Cc1ccc(-c2cccc(C(C)(C)C(=O)O)c2)cc1)Cc1ccc(C(F)(F)F)o1.
What is the InChIKey of 2-[3-[4-[[(2-ethylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The InChIKey is NGVZWFYSCJXAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3NO3/c1-4-25-16-17-27-8-5-6-11-31(27)32(25)23-40(22-30-18-19-33(43-30)36(37,38)39)21-24-12-14-26(15-13-24)28-9-7-10-29(20-28)35(2,3)34(41)42/h5-20H,4,21-23H2,1-3H3,(H,41,42).
What are the key properties of 2-[3-[4-[[(2-ethylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
2-[3-[4-[[(2-ethylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 585.67 g/mol, XLogP of 9.25, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(2-ethylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 146553349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).