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

C31H28ClF5N8O2 — CID 169090808

IUPAC2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine
SMILESFc1cc(Cl)ccc1COc1cc(N2CCN(Cc3nc4cc(-c5n[nH]c(C(F)(F)F)n5)ncc4n3C[C@@H]3CCO3)CC2)ccc1F
InChIInChI=1S/C31H28ClF5N8O2/c32-19-2-1-18(23(34)11-19)17-47-27-12-20(3-4-22(27)33)44-8-6-43(7-9-44)16-28-39-24-13-25(29-40-30(42-41-29)31(35,36)37)38-14-26(24)45(28)15-21-5-10-46-21/h1-4,11-14,21H,5-10,15-17H2,(H,40,41,42)/t21-/m0/s1
InChIKeyFYPBGXPBYJLMNJ-NRFANRHFSA-N
MW675.06 g/mol
LogP5.86
Rot. Bonds9

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

2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine (PubChem CID 169090808) has the molecular formula C31H28ClF5N8O2 and a molecular weight of 675.06 g/mol. Its IUPAC name is 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine
PubChem CID169090808
Molecular FormulaC31H28ClF5N8O2
Molecular Weight675.06 g/mol
Exact Mass674.19
IUPAC Name2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine
SMILESFc1cc(Cl)ccc1COc1cc(N2CCN(Cc3nc4cc(-c5n[nH]c(C(F)(F)F)n5)ncc4n3C[C@@H]3CCO3)CC2)ccc1F
InChIInChI=1S/C31H28ClF5N8O2/c32-19-2-1-18(23(34)11-19)17-47-27-12-20(3-4-22(27)33)44-8-6-43(7-9-44)16-28-39-24-13-25(29-40-30(42-41-29)31(35,36)37)38-14-26(24)45(28)15-21-5-10-46-21/h1-4,11-14,21H,5-10,15-17H2,(H,40,41,42)/t21-/m0/s1
InChIKeyFYPBGXPBYJLMNJ-NRFANRHFSA-N
XLogP5.86
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.06
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine?
The IUPAC name of 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine (CID 169090808) is 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine is Fc1cc(Cl)ccc1COc1cc(N2CCN(Cc3nc4cc(-c5n[nH]c(C(F)(F)F)n5)ncc4n3C[C@@H]3CCO3)CC2)ccc1F.
What is the InChIKey of 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine?
The InChIKey is FYPBGXPBYJLMNJ-NRFANRHFSA-N. The full InChI is InChI=1S/C31H28ClF5N8O2/c32-19-2-1-18(23(34)11-19)17-47-27-12-20(3-4-22(27)33)44-8-6-43(7-9-44)16-28-39-24-13-25(29-40-30(42-41-29)31(35,36)37)38-14-26(24)45(28)15-21-5-10-46-21/h1-4,11-14,21H,5-10,15-17H2,(H,40,41,42)/t21-/m0/s1.
What are the key properties of 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine?
2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine has a molecular weight of 675.06 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine is sourced from PubChem (CID 169090808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).