3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid

C26H21ClF3NO4 — CID 155695179

IUPAC3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)O
InChIInChI=1S/C26H21ClF3NO4/c1-31(23(24(32)33)13-15-10-11-21(22(27)12-15)26(28,29)30)25(34)35-14-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-12,20,23H,13-14H2,1H3,(H,32,33)
InChIKeyPGEYZDRSZFBZPL-UHFFFAOYSA-N
MW503.90 g/mol
LogP6.24
Rot. Bonds6

About 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid

3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid (PubChem CID 155695179) has the molecular formula C26H21ClF3NO4 and a molecular weight of 503.90 g/mol. Its IUPAC name is 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
PubChem CID155695179
Molecular FormulaC26H21ClF3NO4
Molecular Weight503.90 g/mol
Exact Mass503.11
IUPAC Name3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)O
InChIInChI=1S/C26H21ClF3NO4/c1-31(23(24(32)33)13-15-10-11-21(22(27)12-15)26(28,29)30)25(34)35-14-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-12,20,23H,13-14H2,1H3,(H,32,33)
InChIKeyPGEYZDRSZFBZPL-UHFFFAOYSA-N
XLogP6.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.90
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid?
The IUPAC name of 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid (CID 155695179) is 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid.
What is the SMILES notation for 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid?
The canonical SMILES for 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid is CN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)O.
What is the InChIKey of 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid?
The InChIKey is PGEYZDRSZFBZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3NO4/c1-31(23(24(32)33)13-15-10-11-21(22(27)12-15)26(28,29)30)25(34)35-14-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-12,20,23H,13-14H2,1H3,(H,32,33).
What are the key properties of 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid?
3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid has a molecular weight of 503.90 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid is sourced from PubChem (CID 155695179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).