ethyl 2-chloro-1,8-naphthyridine-3-carboxylate;ethyl 2-(methylamino)-1,8-naphthyridine-3-carboxylate;2-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methanamine

C49H45ClF6N10O5 — CID 159443954

About ethyl 2-chloro-1,8-naphthyridine-3-carboxylate;ethyl 2-(methylamino)-1,8-naphthyridine-3-carboxylate;2-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methanamine

ethyl 2-chloro-1,8-naphthyridine-3-carboxylate;ethyl 2-(methylamino)-1,8-naphthyridine-3-carboxylate;2-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methanamine (PubChem CID 159443954) has the molecular formula C49H45ClF6N10O5 and a molecular weight of 1003.40 g/mol. Its IUPAC name is ethyl 2-chloro-1,8-naphthyridine-3-carboxylate;ethyl 2-(methylamino)-1,8-naphthyridine-3-carboxylate;2-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

• Compound Name: ethyl 2-chloro-1,8-naphthyridine-3-carboxylate;ethyl 2-(methylamino)-1,8-naphthyridine-3-carboxylate;2-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methanamine
• PubChem CID: 159443954
• Molecular Formula: C49H45ClF6N10O5
• Molecular Weight: 1003.40 g/mol
• Exact Mass: 1002.32
• IUPAC Name: ethyl 2-chloro-1,8-naphthyridine-3-carboxylate;ethyl 2-(methylamino)-1,8-naphthyridine-3-carboxylate;2-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methanamine
• SMILES: CCOC(=O)c1cc2cccnc2nc1Cl.CCOC(=O)c1cc2cccnc2nc1NC.CNc1nc2ncccc2cc1C(=O)NCc1cccc(C(F)(F)F)c1.NCc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C18H15F3N4O.C12H13N3O2.C11H9ClN2O2.C8H8F3N/c1-22-16-14(9-12-5-3-7-23-15(12)25-16)17(26)24-10-11-4-2-6-13(8-11)18(19,20)21;1-3-17-12(16)9-7-8-5-4-6-14-10(8)15-11(9)13-2;1-2-16-11(15)8-6-7-4-3-5-13-10(7)14-9(8)12;9-8(10,11)7-3-1-2-6(4-7)5-12/h2-9H,10H2,1H3,(H,24,26)(H,22,23,25);4-7H,3H2,1-2H3,(H,13,14,15);3-6H,2H2,1H3;1-4H,5,12H2
• InChIKey: LSNGNUYWBZJIIO-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 209.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.40
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-1,8-naphthyridine-3-carboxylate;ethyl 2-(methylamino)-1,8-naphthyridine-3-carboxylate;2-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methanamine?

The IUPAC name of ethyl 2-chloro-1,8-naphthyridine-3-carboxylate;ethyl 2-(methylamino)-1,8-naphthyridine-3-carboxylate;2-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methanamine (CID 159443954) is ethyl 2-chloro-1,8-naphthyridine-3-carboxylate;ethyl 2-(methylamino)-1,8-naphthyridine-3-carboxylate;2-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methanamine.

What is the SMILES notation for ethyl 2-chloro-1,8-naphthyridine-3-carboxylate;ethyl 2-(methylamino)-1,8-naphthyridine-3-carboxylate;2-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methanamine?

The canonical SMILES for ethyl 2-chloro-1,8-naphthyridine-3-carboxylate;ethyl 2-(methylamino)-1,8-naphthyridine-3-carboxylate;2-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methanamine is CCOC(=O)c1cc2cccnc2nc1Cl.CCOC(=O)c1cc2cccnc2nc1NC.CNc1nc2ncccc2cc1C(=O)NCc1cccc(C(F)(F)F)c1.NCc1cccc(C(F)(F)F)c1.

What is the InChIKey of ethyl 2-chloro-1,8-naphthyridine-3-carboxylate;ethyl 2-(methylamino)-1,8-naphthyridine-3-carboxylate;2-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methanamine?

The InChIKey is LSNGNUYWBZJIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O.C12H13N3O2.C11H9ClN2O2.C8H8F3N/c1-22-16-14(9-12-5-3-7-23-15(12)25-16)17(26)24-10-11-4-2-6-13(8-11)18(19,20)21;1-3-17-12(16)9-7-8-5-4-6-14-10(8)15-11(9)13-2;1-2-16-11(15)8-6-7-4-3-5-13-10(7)14-9(8)12;9-8(10,11)7-3-1-2-6(4-7)5-12/h2-9H,10H2,1H3,(H,24,26)(H,22,23,25);4-7H,3H2,1-2H3,(H,13,14,15);3-6H,2H2,1H3;1-4H,5,12H2.

What are the key properties of ethyl 2-chloro-1,8-naphthyridine-3-carboxylate;ethyl 2-(methylamino)-1,8-naphthyridine-3-carboxylate;2-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methanamine?

ethyl 2-chloro-1,8-naphthyridine-3-carboxylate;ethyl 2-(methylamino)-1,8-naphthyridine-3-carboxylate;2-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 1003.40 g/mol, XLogP of 10.09, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-chloro-1,8-naphthyridine-3-carboxylate;ethyl 2-(methylamino)-1,8-naphthyridine-3-carboxylate;2-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;[3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 159443954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).