2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid

C24H19F6NO4 — CID 11591402

IUPAC2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C24H19F6NO4/c1-22(2,21(33)34)31-20(32)17-10-8-13-5-3-4-6-16(13)19(17)35-12-14-7-9-15(23(25,26)27)11-18(14)24(28,29)30/h3-11H,12H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyDPOAWNFZFMFEJO-UHFFFAOYSA-N
MW499.41 g/mol
LogP6.05
Rot. Bonds6

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

2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 11591402) has the molecular formula C24H19F6NO4 and a molecular weight of 499.41 g/mol. Its IUPAC name is 2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
PubChem CID11591402
Molecular FormulaC24H19F6NO4
Molecular Weight499.41 g/mol
Exact Mass499.12
IUPAC Name2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C24H19F6NO4/c1-22(2,21(33)34)31-20(32)17-10-8-13-5-3-4-6-16(13)19(17)35-12-14-7-9-15(23(25,26)27)11-18(14)24(28,29)30/h3-11H,12H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyDPOAWNFZFMFEJO-UHFFFAOYSA-N
XLogP6.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.41
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (CID 11591402) is 2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is CC(C)(NC(=O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)cc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is DPOAWNFZFMFEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6NO4/c1-22(2,21(33)34)31-20(32)17-10-8-13-5-3-4-6-16(13)19(17)35-12-14-7-9-15(23(25,26)27)11-18(14)24(28,29)30/h3-11H,12H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 499.41 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 11591402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).