1-[2-methyl-2-[4-[[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid

C26H29F3N2O4 — CID 68677707

IUPAC1-[2-methyl-2-[4-[[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCN(Cc1ccc(C(C)(C)C(=O)N2CCCC2C(=O)O)cc1)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H29F3N2O4/c1-25(2,24(35)31-14-4-5-21(31)23(33)34)19-10-8-18(9-11-19)16-30(3)22(32)15-17-6-12-20(13-7-17)26(27,28)29/h6-13,21H,4-5,14-16H2,1-3H3,(H,33,34)
InChIKeyUFZPEFSLMLQXBV-UHFFFAOYSA-N
MW490.52 g/mol
LogP4.26
Rot. Bonds7

About 1-[2-methyl-2-[4-[[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid

1-[2-methyl-2-[4-[[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 68677707) has the molecular formula C26H29F3N2O4 and a molecular weight of 490.52 g/mol. Its IUPAC name is 1-[2-methyl-2-[4-[[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-methyl-2-[4-[[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID68677707
Molecular FormulaC26H29F3N2O4
Molecular Weight490.52 g/mol
Exact Mass490.21
IUPAC Name1-[2-methyl-2-[4-[[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCN(Cc1ccc(C(C)(C)C(=O)N2CCCC2C(=O)O)cc1)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H29F3N2O4/c1-25(2,24(35)31-14-4-5-21(31)23(33)34)19-10-8-18(9-11-19)16-30(3)22(32)15-17-6-12-20(13-7-17)26(27,28)29/h6-13,21H,4-5,14-16H2,1-3H3,(H,33,34)
InChIKeyUFZPEFSLMLQXBV-UHFFFAOYSA-N
XLogP4.26
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-2-[4-[[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-methyl-2-[4-[[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid (CID 68677707) is 1-[2-methyl-2-[4-[[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-methyl-2-[4-[[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-methyl-2-[4-[[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid is CN(Cc1ccc(C(C)(C)C(=O)N2CCCC2C(=O)O)cc1)C(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[2-methyl-2-[4-[[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UFZPEFSLMLQXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O4/c1-25(2,24(35)31-14-4-5-21(31)23(33)34)19-10-8-18(9-11-19)16-30(3)22(32)15-17-6-12-20(13-7-17)26(27,28)29/h6-13,21H,4-5,14-16H2,1-3H3,(H,33,34).
What are the key properties of 1-[2-methyl-2-[4-[[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid?
1-[2-methyl-2-[4-[[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 490.52 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-2-[4-[[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68677707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).