2-[[4-chloro-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid

C24H21ClF3NO4 — CID 23132814

IUPAC2-[[4-chloro-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(Oc1c(C(=O)NC(C)(C)C(=O)O)cc(Cl)c2ccccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H21ClF3NO4/c1-13(14-8-10-15(11-9-14)24(26,27)28)33-20-17-7-5-4-6-16(17)19(25)12-18(20)21(30)29-23(2,3)22(31)32/h4-13H,1-3H3,(H,29,30)(H,31,32)
InChIKeyUDFLXUIMUURXPL-UHFFFAOYSA-N
MW479.88 g/mol
LogP6.24
Rot. Bonds6

About 2-[[4-chloro-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid

2-[[4-chloro-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 23132814) has the molecular formula C24H21ClF3NO4 and a molecular weight of 479.88 g/mol. Its IUPAC name is 2-[[4-chloro-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-chloro-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
PubChem CID23132814
Molecular FormulaC24H21ClF3NO4
Molecular Weight479.88 g/mol
Exact Mass479.11
IUPAC Name2-[[4-chloro-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(Oc1c(C(=O)NC(C)(C)C(=O)O)cc(Cl)c2ccccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H21ClF3NO4/c1-13(14-8-10-15(11-9-14)24(26,27)28)33-20-17-7-5-4-6-16(17)19(25)12-18(20)21(30)29-23(2,3)22(31)32/h4-13H,1-3H3,(H,29,30)(H,31,32)
InChIKeyUDFLXUIMUURXPL-UHFFFAOYSA-N
XLogP6.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.88
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-chloro-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (CID 23132814) is 2-[[4-chloro-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-chloro-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-chloro-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is CC(Oc1c(C(=O)NC(C)(C)C(=O)O)cc(Cl)c2ccccc12)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-chloro-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is UDFLXUIMUURXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3NO4/c1-13(14-8-10-15(11-9-14)24(26,27)28)33-20-17-7-5-4-6-16(17)19(25)12-18(20)21(30)29-23(2,3)22(31)32/h4-13H,1-3H3,(H,29,30)(H,31,32).
What are the key properties of 2-[[4-chloro-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
2-[[4-chloro-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 479.88 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 23132814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).