1-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one

C31H26ClF5N8O3 — CID 175941466

About 1-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one

1-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one (PubChem CID 175941466) has the molecular formula C31H26ClF5N8O3 and a molecular weight of 689.05 g/mol. Its IUPAC name is 1-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one.

Molecular Properties

• Compound Name: 1-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one
• PubChem CID: 175941466
• Molecular Formula: C31H26ClF5N8O3
• Molecular Weight: 689.05 g/mol
• Exact Mass: 688.17
• IUPAC Name: 1-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one
• SMILES: O=C1CN(Cc2nc3cc(-c4n[nH]c(C(F)(F)F)n4)ncc3n2C[C@@H]2CCO2)CCN1c1ccc(F)c(OCc2ccc(Cl)cc2F)c1
• InChI: InChI=1S/C31H26ClF5N8O3/c32-18-2-1-17(22(34)9-18)16-48-26-10-19(3-4-21(26)33)44-7-6-43(15-28(44)46)14-27-39-23-11-24(29-40-30(42-41-29)31(35,36)37)38-12-25(23)45(27)13-20-5-8-47-20/h1-4,9-12,20H,5-8,13-16H2,(H,40,41,42)/t20-/m0/s1
• InChIKey: MXGBBJNTPVHIJI-FQEVSTJZSA-N
• XLogP: 5.38
• TPSA: 114.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.05
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one?

The IUPAC name of 1-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one (CID 175941466) is 1-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one.

What is the SMILES notation for 1-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one?

The canonical SMILES for 1-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one is O=C1CN(Cc2nc3cc(-c4n[nH]c(C(F)(F)F)n4)ncc3n2C[C@@H]2CCO2)CCN1c1ccc(F)c(OCc2ccc(Cl)cc2F)c1.

What is the InChIKey of 1-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one?

The InChIKey is MXGBBJNTPVHIJI-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H26ClF5N8O3/c32-18-2-1-17(22(34)9-18)16-48-26-10-19(3-4-21(26)33)44-7-6-43(15-28(44)46)14-27-39-23-11-24(29-40-30(42-41-29)31(35,36)37)38-12-25(23)45(27)13-20-5-8-47-20/h1-4,9-12,20H,5-8,13-16H2,(H,40,41,42)/t20-/m0/s1.

What are the key properties of 1-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one?

1-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one has a molecular weight of 689.05 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one is sourced from PubChem (CID 175941466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).