2-[[4-chloro-1-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid

C22H18ClF3N2O4 — CID 23132807

IUPAC2-[[4-chloro-1-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1cc(Cl)c2ccccc2c1OCc1ccc(C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C22H18ClF3N2O4/c1-21(2,20(30)31)28-19(29)16-9-17(23)14-5-3-4-6-15(14)18(16)32-11-13-8-7-12(10-27-13)22(24,25)26/h3-10H,11H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyQYOQRVBACDWPQV-UHFFFAOYSA-N
MW466.84 g/mol
LogP5.08
Rot. Bonds6

About 2-[[4-chloro-1-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid

2-[[4-chloro-1-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 23132807) has the molecular formula C22H18ClF3N2O4 and a molecular weight of 466.84 g/mol. Its IUPAC name is 2-[[4-chloro-1-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-chloro-1-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
PubChem CID23132807
Molecular FormulaC22H18ClF3N2O4
Molecular Weight466.84 g/mol
Exact Mass466.09
IUPAC Name2-[[4-chloro-1-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1cc(Cl)c2ccccc2c1OCc1ccc(C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C22H18ClF3N2O4/c1-21(2,20(30)31)28-19(29)16-9-17(23)14-5-3-4-6-15(14)18(16)32-11-13-8-7-12(10-27-13)22(24,25)26/h3-10H,11H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyQYOQRVBACDWPQV-UHFFFAOYSA-N
XLogP5.08
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.84
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-1-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-chloro-1-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (CID 23132807) is 2-[[4-chloro-1-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-chloro-1-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-chloro-1-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is CC(C)(NC(=O)c1cc(Cl)c2ccccc2c1OCc1ccc(C(F)(F)F)cn1)C(=O)O.
What is the InChIKey of 2-[[4-chloro-1-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is QYOQRVBACDWPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O4/c1-21(2,20(30)31)28-19(29)16-9-17(23)14-5-3-4-6-15(14)18(16)32-11-13-8-7-12(10-27-13)22(24,25)26/h3-10H,11H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2-[[4-chloro-1-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
2-[[4-chloro-1-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 466.84 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-1-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 23132807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).