1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]naphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid

C23H19F3N2O3 — CID 141145290

IUPAC1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]naphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC1)c1ccc2ccccc2c1Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C23H19F3N2O3/c24-23(25,26)19-9-6-14(13-27-19)12-18-16-5-2-1-4-15(16)7-8-17(18)20(29)28-22(21(30)31)10-3-11-22/h1-2,4-9,13H,3,10-12H2,(H,28,29)(H,30,31)
InChIKeyKOUHQOCGUQDRIR-UHFFFAOYSA-N
MW428.41 g/mol
LogP4.58
Rot. Bonds5

About 1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]naphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid

1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]naphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 141145290) has the molecular formula C23H19F3N2O3 and a molecular weight of 428.41 g/mol. Its IUPAC name is 1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]naphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]naphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid
PubChem CID141145290
Molecular FormulaC23H19F3N2O3
Molecular Weight428.41 g/mol
Exact Mass428.13
IUPAC Name1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]naphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC1)c1ccc2ccccc2c1Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C23H19F3N2O3/c24-23(25,26)19-9-6-14(13-27-19)12-18-16-5-2-1-4-15(16)7-8-17(18)20(29)28-22(21(30)31)10-3-11-22/h1-2,4-9,13H,3,10-12H2,(H,28,29)(H,30,31)
InChIKeyKOUHQOCGUQDRIR-UHFFFAOYSA-N
XLogP4.58
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]naphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]naphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid (CID 141145290) is 1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]naphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]naphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]naphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid is O=C(NC1(C(=O)O)CCC1)c1ccc2ccccc2c1Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]naphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is KOUHQOCGUQDRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3/c24-23(25,26)19-9-6-14(13-27-19)12-18-16-5-2-1-4-15(16)7-8-17(18)20(29)28-22(21(30)31)10-3-11-22/h1-2,4-9,13H,3,10-12H2,(H,28,29)(H,30,31).
What are the key properties of 1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]naphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]naphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 428.41 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]naphthalene-2-carbonyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 141145290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).