4-[(2S,5S)-2-ethyl-5-(methoxymethyl)-4-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

C27H30F3N5O3 — CID 153472620

About 4-[(2S,5S)-2-ethyl-5-(methoxymethyl)-4-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

4-[(2S,5S)-2-ethyl-5-(methoxymethyl)-4-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (PubChem CID 153472620) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is 4-[(2S,5S)-2-ethyl-5-(methoxymethyl)-4-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

Molecular Properties

• Compound Name: 4-[(2S,5S)-2-ethyl-5-(methoxymethyl)-4-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
• PubChem CID: 153472620
• Molecular Formula: C27H30F3N5O3
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.23
• IUPAC Name: 4-[(2S,5S)-2-ethyl-5-(methoxymethyl)-4-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](COC)N(C(C)c3ccc(OC(F)(F)F)cc3)C[C@@H]1CC)cc(=O)n2C
• InChI: InChI=1S/C27H30F3N5O3/c1-6-19-14-34(17(2)18-7-9-21(10-8-18)38-27(28,29)30)20(16-37-5)15-35(19)23-13-25(36)33(4)22-11-12-24(31-3)32-26(22)23/h7-13,17,19-20H,6,14-16H2,1-2,4-5H3/t17?,19-,20-/m0/s1
• InChIKey: INSIUWSKXNOOBY-MFUMQWNRSA-N
• XLogP: 5.06
• TPSA: 64.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5S)-2-ethyl-5-(methoxymethyl)-4-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

The IUPAC name of 4-[(2S,5S)-2-ethyl-5-(methoxymethyl)-4-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (CID 153472620) is 4-[(2S,5S)-2-ethyl-5-(methoxymethyl)-4-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

What is the SMILES notation for 4-[(2S,5S)-2-ethyl-5-(methoxymethyl)-4-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

The canonical SMILES for 4-[(2S,5S)-2-ethyl-5-(methoxymethyl)-4-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](COC)N(C(C)c3ccc(OC(F)(F)F)cc3)C[C@@H]1CC)cc(=O)n2C.

What is the InChIKey of 4-[(2S,5S)-2-ethyl-5-(methoxymethyl)-4-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

The InChIKey is INSIUWSKXNOOBY-MFUMQWNRSA-N. The full InChI is InChI=1S/C27H30F3N5O3/c1-6-19-14-34(17(2)18-7-9-21(10-8-18)38-27(28,29)30)20(16-37-5)15-35(19)23-13-25(36)33(4)22-11-12-24(31-3)32-26(22)23/h7-13,17,19-20H,6,14-16H2,1-2,4-5H3/t17?,19-,20-/m0/s1.

What are the key properties of 4-[(2S,5S)-2-ethyl-5-(methoxymethyl)-4-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

4-[(2S,5S)-2-ethyl-5-(methoxymethyl)-4-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 529.56 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5S)-2-ethyl-5-(methoxymethyl)-4-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 153472620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).