2-methyl-2-[[1-[1-[3-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]propanoic acid

C24H22F3NO4 — CID 23132813

IUPAC2-methyl-2-[[1-[1-[3-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]propanoic acid
SMILESCC(Oc1c(C(=O)NC(C)(C)C(=O)O)ccc2ccccc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H22F3NO4/c1-14(16-8-6-9-17(13-16)24(25,26)27)32-20-18-10-5-4-7-15(18)11-12-19(20)21(29)28-23(2,3)22(30)31/h4-14H,1-3H3,(H,28,29)(H,30,31)
InChIKeyPJKWXMDVURZACH-UHFFFAOYSA-N
MW445.44 g/mol
LogP5.59
Rot. Bonds6

About 2-methyl-2-[[1-[1-[3-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]propanoic acid

2-methyl-2-[[1-[1-[3-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]propanoic acid (PubChem CID 23132813) has the molecular formula C24H22F3NO4 and a molecular weight of 445.44 g/mol. Its IUPAC name is 2-methyl-2-[[1-[1-[3-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[1-[1-[3-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]propanoic acid
PubChem CID23132813
Molecular FormulaC24H22F3NO4
Molecular Weight445.44 g/mol
Exact Mass445.15
IUPAC Name2-methyl-2-[[1-[1-[3-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]propanoic acid
SMILESCC(Oc1c(C(=O)NC(C)(C)C(=O)O)ccc2ccccc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H22F3NO4/c1-14(16-8-6-9-17(13-16)24(25,26)27)32-20-18-10-5-4-7-15(18)11-12-19(20)21(29)28-23(2,3)22(30)31/h4-14H,1-3H3,(H,28,29)(H,30,31)
InChIKeyPJKWXMDVURZACH-UHFFFAOYSA-N
XLogP5.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[1-[1-[3-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[[1-[1-[3-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]propanoic acid (CID 23132813) is 2-methyl-2-[[1-[1-[3-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[1-[1-[3-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[1-[1-[3-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]propanoic acid is CC(Oc1c(C(=O)NC(C)(C)C(=O)O)ccc2ccccc12)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-2-[[1-[1-[3-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]propanoic acid?
The InChIKey is PJKWXMDVURZACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO4/c1-14(16-8-6-9-17(13-16)24(25,26)27)32-20-18-10-5-4-7-15(18)11-12-19(20)21(29)28-23(2,3)22(30)31/h4-14H,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 2-methyl-2-[[1-[1-[3-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]propanoic acid?
2-methyl-2-[[1-[1-[3-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]propanoic acid has a molecular weight of 445.44 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[1-[1-[3-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23132813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).