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

C34H30F3NO6S — CID 142450993

IUPAC2-[3-[4-[[(2-methoxynaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCOc1ccc2ccccc2c1S(=O)(=O)N(Cc1ccc(-c2cccc(C(C)(C)C(=O)O)c2)cc1)Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C34H30F3NO6S/c1-33(2,32(39)40)26-9-6-8-25(19-26)23-13-11-22(12-14-23)20-38(21-27-16-18-30(44-27)34(35,36)37)45(41,42)31-28-10-5-4-7-24(28)15-17-29(31)43-3/h4-19H,20-21H2,1-3H3,(H,39,40)
InChIKeyGJMBBFCBZAOTNP-UHFFFAOYSA-N
MW637.68 g/mol
LogP7.88
Rot. Bonds10

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

2-[3-[4-[[(2-methoxynaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 142450993) has the molecular formula C34H30F3NO6S and a molecular weight of 637.68 g/mol. Its IUPAC name is 2-[3-[4-[[(2-methoxynaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[4-[[(2-methoxynaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
PubChem CID142450993
Molecular FormulaC34H30F3NO6S
Molecular Weight637.68 g/mol
Exact Mass637.17
IUPAC Name2-[3-[4-[[(2-methoxynaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCOc1ccc2ccccc2c1S(=O)(=O)N(Cc1ccc(-c2cccc(C(C)(C)C(=O)O)c2)cc1)Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C34H30F3NO6S/c1-33(2,32(39)40)26-9-6-8-25(19-26)23-13-11-22(12-14-23)20-38(21-27-16-18-30(44-27)34(35,36)37)45(41,42)31-28-10-5-4-7-24(28)15-17-29(31)43-3/h4-19H,20-21H2,1-3H3,(H,39,40)
InChIKeyGJMBBFCBZAOTNP-UHFFFAOYSA-N
XLogP7.88
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.68
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(2-methoxynaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[4-[[(2-methoxynaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (CID 142450993) is 2-[3-[4-[[(2-methoxynaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[4-[[(2-methoxynaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[4-[[(2-methoxynaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is COc1ccc2ccccc2c1S(=O)(=O)N(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-methoxynaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The InChIKey is GJMBBFCBZAOTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3NO6S/c1-33(2,32(39)40)26-9-6-8-25(19-26)23-13-11-22(12-14-23)20-38(21-27-16-18-30(44-27)34(35,36)37)45(41,42)31-28-10-5-4-7-24(28)15-17-29(31)43-3/h4-19H,20-21H2,1-3H3,(H,39,40).
What are the key properties of 2-[3-[4-[[(2-methoxynaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
2-[3-[4-[[(2-methoxynaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 637.68 g/mol, XLogP of 7.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(2-methoxynaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 142450993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).