2-phenyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid

C29H24F3NO4 — CID 23642281

IUPAC2-phenyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)cc1)(C(=O)O)c1ccccc1
InChIInChI=1S/C29H24F3NO4/c1-2-28(27(35)36,21-9-4-3-5-10-21)33-26(34)24-17-14-20-8-6-7-11-23(20)25(24)37-18-19-12-15-22(16-13-19)29(30,31)32/h3-17H,2,18H2,1H3,(H,33,34)(H,35,36)
InChIKeyBQVANSPVKXLVDU-UHFFFAOYSA-N
MW507.51 g/mol
LogP6.56
Rot. Bonds8

About 2-phenyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid

2-phenyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid (PubChem CID 23642281) has the molecular formula C29H24F3NO4 and a molecular weight of 507.51 g/mol. Its IUPAC name is 2-phenyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-phenyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
PubChem CID23642281
Molecular FormulaC29H24F3NO4
Molecular Weight507.51 g/mol
Exact Mass507.17
IUPAC Name2-phenyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)cc1)(C(=O)O)c1ccccc1
InChIInChI=1S/C29H24F3NO4/c1-2-28(27(35)36,21-9-4-3-5-10-21)33-26(34)24-17-14-20-8-6-7-11-23(20)25(24)37-18-19-12-15-22(16-13-19)29(30,31)32/h3-17H,2,18H2,1H3,(H,33,34)(H,35,36)
InChIKeyBQVANSPVKXLVDU-UHFFFAOYSA-N
XLogP6.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid?
The IUPAC name of 2-phenyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid (CID 23642281) is 2-phenyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-phenyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-phenyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid is CCC(NC(=O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)cc1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid?
The InChIKey is BQVANSPVKXLVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3NO4/c1-2-28(27(35)36,21-9-4-3-5-10-21)33-26(34)24-17-14-20-8-6-7-11-23(20)25(24)37-18-19-12-15-22(16-13-19)29(30,31)32/h3-17H,2,18H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 2-phenyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid?
2-phenyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid has a molecular weight of 507.51 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 23642281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).