3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one

C30H25ClF4N6O4 — CID 175953183

About 3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one

3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 175953183) has the molecular formula C30H25ClF4N6O4 and a molecular weight of 645.01 g/mol. Its IUPAC name is 3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 175953183
• Molecular Formula: C30H25ClF4N6O4
• Molecular Weight: 645.01 g/mol
• Exact Mass: 644.16
• IUPAC Name: 3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one
• SMILES: O=c1[nH]c(-c2ccc3c(c2)nc(CN2CCc4cc(C(F)(F)F)c(OCc5ccc(Cl)cc5F)nc4C2)n3C[C@@H]2CCO2)no1
• InChI: InChI=1S/C30H25ClF4N6O4/c31-19-3-1-18(22(32)11-19)15-44-28-21(30(33,34)35)9-16-5-7-40(13-24(16)37-28)14-26-36-23-10-17(27-38-29(42)45-39-27)2-4-25(23)41(26)12-20-6-8-43-20/h1-4,9-11,20H,5-8,12-15H2,(H,38,39,42)/t20-/m0/s1
• InChIKey: LMKZWDFRDWXXIN-FQEVSTJZSA-N
• XLogP: 5.51
• TPSA: 111.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.01
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one (CID 175953183) is 3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2ccc3c(c2)nc(CN2CCc4cc(C(F)(F)F)c(OCc5ccc(Cl)cc5F)nc4C2)n3C[C@@H]2CCO2)no1.

What is the InChIKey of 3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is LMKZWDFRDWXXIN-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H25ClF4N6O4/c31-19-3-1-18(22(32)11-19)15-44-28-21(30(33,34)35)9-16-5-7-40(13-24(16)37-28)14-26-36-23-10-17(27-38-29(42)45-39-27)2-4-25(23)41(26)12-20-6-8-43-20/h1-4,9-11,20H,5-8,12-15H2,(H,38,39,42)/t20-/m0/s1.

What are the key properties of 3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one?

3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 645.01 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 175953183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).