4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]naphthalene-1-carboxylic acid

C25H24F3NO4 — CID 67186943

IUPAC4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]naphthalene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(C(=O)O)c2ccccc12
InChIInChI=1S/C25H24F3NO4/c1-24(2,3)33-23(32)29(14-16-8-11-18(12-9-16)25(26,27)28)15-17-10-13-21(22(30)31)20-7-5-4-6-19(17)20/h4-13H,14-15H2,1-3H3,(H,30,31)
InChIKeyCNELHEWKEJEHGX-UHFFFAOYSA-N
MW459.46 g/mol
LogP6.49
Rot. Bonds5

About 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]naphthalene-1-carboxylic acid

4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]naphthalene-1-carboxylic acid (PubChem CID 67186943) has the molecular formula C25H24F3NO4 and a molecular weight of 459.46 g/mol. Its IUPAC name is 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]naphthalene-1-carboxylic acid
PubChem CID67186943
Molecular FormulaC25H24F3NO4
Molecular Weight459.46 g/mol
Exact Mass459.17
IUPAC Name4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]naphthalene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(C(=O)O)c2ccccc12
InChIInChI=1S/C25H24F3NO4/c1-24(2,3)33-23(32)29(14-16-8-11-18(12-9-16)25(26,27)28)15-17-10-13-21(22(30)31)20-7-5-4-6-19(17)20/h4-13H,14-15H2,1-3H3,(H,30,31)
InChIKeyCNELHEWKEJEHGX-UHFFFAOYSA-N
XLogP6.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]naphthalene-1-carboxylic acid?
The IUPAC name of 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]naphthalene-1-carboxylic acid (CID 67186943) is 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]naphthalene-1-carboxylic acid is CC(C)(C)OC(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(C(=O)O)c2ccccc12.
What is the InChIKey of 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]naphthalene-1-carboxylic acid?
The InChIKey is CNELHEWKEJEHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO4/c1-24(2,3)33-23(32)29(14-16-8-11-18(12-9-16)25(26,27)28)15-17-10-13-21(22(30)31)20-7-5-4-6-19(17)20/h4-13H,14-15H2,1-3H3,(H,30,31).
What are the key properties of 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]naphthalene-1-carboxylic acid?
4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]naphthalene-1-carboxylic acid has a molecular weight of 459.46 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 67186943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).