ethyl 5-[4-(trifluoromethyl)anilino]-2-[3-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridine-7-carboxylate

C24H16F6N4O2 — CID 58628188

IUPACethyl 5-[4-(trifluoromethyl)anilino]-2-[3-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridine-7-carboxylate
SMILESCCOC(=O)c1cc2nc(-c3ncccc3C(F)(F)F)ccc2c(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C24H16F6N4O2/c1-2-36-22(35)19-12-18-15(21(34-19)32-14-7-5-13(6-8-14)23(25,26)27)9-10-17(33-18)20-16(24(28,29)30)4-3-11-31-20/h3-12H,2H2,1H3,(H,32,34)
InChIKeyBLTFFRZGQVIWLC-UHFFFAOYSA-N
MW506.41 g/mol
LogP6.65
Rot. Bonds5

About ethyl 5-[4-(trifluoromethyl)anilino]-2-[3-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridine-7-carboxylate

ethyl 5-[4-(trifluoromethyl)anilino]-2-[3-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridine-7-carboxylate (PubChem CID 58628188) has the molecular formula C24H16F6N4O2 and a molecular weight of 506.41 g/mol. Its IUPAC name is ethyl 5-[4-(trifluoromethyl)anilino]-2-[3-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(trifluoromethyl)anilino]-2-[3-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridine-7-carboxylate
PubChem CID58628188
Molecular FormulaC24H16F6N4O2
Molecular Weight506.41 g/mol
Exact Mass506.12
IUPAC Nameethyl 5-[4-(trifluoromethyl)anilino]-2-[3-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridine-7-carboxylate
SMILESCCOC(=O)c1cc2nc(-c3ncccc3C(F)(F)F)ccc2c(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C24H16F6N4O2/c1-2-36-22(35)19-12-18-15(21(34-19)32-14-7-5-13(6-8-14)23(25,26)27)9-10-17(33-18)20-16(24(28,29)30)4-3-11-31-20/h3-12H,2H2,1H3,(H,32,34)
InChIKeyBLTFFRZGQVIWLC-UHFFFAOYSA-N
XLogP6.65
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.41
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(trifluoromethyl)anilino]-2-[3-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridine-7-carboxylate?
The IUPAC name of ethyl 5-[4-(trifluoromethyl)anilino]-2-[3-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridine-7-carboxylate (CID 58628188) is ethyl 5-[4-(trifluoromethyl)anilino]-2-[3-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridine-7-carboxylate.
What is the SMILES notation for ethyl 5-[4-(trifluoromethyl)anilino]-2-[3-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridine-7-carboxylate?
The canonical SMILES for ethyl 5-[4-(trifluoromethyl)anilino]-2-[3-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridine-7-carboxylate is CCOC(=O)c1cc2nc(-c3ncccc3C(F)(F)F)ccc2c(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of ethyl 5-[4-(trifluoromethyl)anilino]-2-[3-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridine-7-carboxylate?
The InChIKey is BLTFFRZGQVIWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6N4O2/c1-2-36-22(35)19-12-18-15(21(34-19)32-14-7-5-13(6-8-14)23(25,26)27)9-10-17(33-18)20-16(24(28,29)30)4-3-11-31-20/h3-12H,2H2,1H3,(H,32,34).
What are the key properties of ethyl 5-[4-(trifluoromethyl)anilino]-2-[3-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridine-7-carboxylate?
ethyl 5-[4-(trifluoromethyl)anilino]-2-[3-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridine-7-carboxylate has a molecular weight of 506.41 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(trifluoromethyl)anilino]-2-[3-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridine-7-carboxylate is sourced from PubChem (CID 58628188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).