2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoic acid

C34H31F3N2O3 — CID 146553398

IUPAC2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoic acid
SMILESCc1ccc2ccccc2c1CN(Cc1ccc(-c2cc(C(C)(C)C(=O)O)ccn2)cc1)Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C34H31F3N2O3/c1-22-8-11-24-6-4-5-7-28(24)29(22)21-39(20-27-14-15-31(42-27)34(35,36)37)19-23-9-12-25(13-10-23)30-18-26(16-17-38-30)33(2,3)32(40)41/h4-18H,19-21H2,1-3H3,(H,40,41)
InChIKeyDDBHHCRRRQOXBW-UHFFFAOYSA-N
MW572.63 g/mol
LogP8.39
Rot. Bonds9

About 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoic acid

2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoic acid (PubChem CID 146553398) has the molecular formula C34H31F3N2O3 and a molecular weight of 572.63 g/mol. Its IUPAC name is 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoic acid
PubChem CID146553398
Molecular FormulaC34H31F3N2O3
Molecular Weight572.63 g/mol
Exact Mass572.23
IUPAC Name2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoic acid
SMILESCc1ccc2ccccc2c1CN(Cc1ccc(-c2cc(C(C)(C)C(=O)O)ccn2)cc1)Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C34H31F3N2O3/c1-22-8-11-24-6-4-5-7-28(24)29(22)21-39(20-27-14-15-31(42-27)34(35,36)37)19-23-9-12-25(13-10-23)30-18-26(16-17-38-30)33(2,3)32(40)41/h4-18H,19-21H2,1-3H3,(H,40,41)
InChIKeyDDBHHCRRRQOXBW-UHFFFAOYSA-N
XLogP8.39
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoic acid?
The IUPAC name of 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoic acid (CID 146553398) is 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoic acid is Cc1ccc2ccccc2c1CN(Cc1ccc(-c2cc(C(C)(C)C(=O)O)ccn2)cc1)Cc1ccc(C(F)(F)F)o1.
What is the InChIKey of 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoic acid?
The InChIKey is DDBHHCRRRQOXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N2O3/c1-22-8-11-24-6-4-5-7-28(24)29(22)21-39(20-27-14-15-31(42-27)34(35,36)37)19-23-9-12-25(13-10-23)30-18-26(16-17-38-30)33(2,3)32(40)41/h4-18H,19-21H2,1-3H3,(H,40,41).
What are the key properties of 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoic acid?
2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoic acid has a molecular weight of 572.63 g/mol, XLogP of 8.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoic acid is sourced from PubChem (CID 146553398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).