[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] naphthalene-1-carboxylate

C19H12ClF3N2O3 — CID 2385596

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] naphthalene-1-carboxylate
SMILESO=C(COC(=O)c1cccc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H12ClF3N2O3/c20-15-8-12(19(21,22)23)9-24-17(15)25-16(26)10-28-18(27)14-7-3-5-11-4-1-2-6-13(11)14/h1-9H,10H2,(H,24,25,26)
InChIKeyHOFWDHNDXPXGFA-UHFFFAOYSA-N
MW408.76 g/mol
LogP4.70
Rot. Bonds4

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] naphthalene-1-carboxylate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] naphthalene-1-carboxylate (PubChem CID 2385596) has the molecular formula C19H12ClF3N2O3 and a molecular weight of 408.76 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] naphthalene-1-carboxylate
PubChem CID2385596
Molecular FormulaC19H12ClF3N2O3
Molecular Weight408.76 g/mol
Exact Mass408.05
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] naphthalene-1-carboxylate
SMILESO=C(COC(=O)c1cccc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H12ClF3N2O3/c20-15-8-12(19(21,22)23)9-24-17(15)25-16(26)10-28-18(27)14-7-3-5-11-4-1-2-6-13(11)14/h1-9H,10H2,(H,24,25,26)
InChIKeyHOFWDHNDXPXGFA-UHFFFAOYSA-N
XLogP4.70
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.76
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] naphthalene-1-carboxylate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] naphthalene-1-carboxylate (CID 2385596) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] naphthalene-1-carboxylate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] naphthalene-1-carboxylate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] naphthalene-1-carboxylate is O=C(COC(=O)c1cccc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] naphthalene-1-carboxylate?
The InChIKey is HOFWDHNDXPXGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N2O3/c20-15-8-12(19(21,22)23)9-24-17(15)25-16(26)10-28-18(27)14-7-3-5-11-4-1-2-6-13(11)14/h1-9H,10H2,(H,24,25,26).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] naphthalene-1-carboxylate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] naphthalene-1-carboxylate has a molecular weight of 408.76 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] naphthalene-1-carboxylate is sourced from PubChem (CID 2385596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).