methyl 2-[[(2S)-4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C35H34ClF2N3O5 — CID 170972913

IUPACmethyl 2-[[(2S)-4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCC(c4cccc(F)c4OCc4ccc(Cl)c5cc(F)oc45)C[C@@H]3C)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C35H34ClF2N3O5/c1-20-14-21(25-4-3-5-28(37)34(25)45-19-23-6-8-27(36)26-16-31(38)46-33(23)26)10-12-40(20)18-32-39-29-9-7-22(35(42)43-2)15-30(29)41(32)17-24-11-13-44-24/h3-9,15-16,20-21,24H,10-14,17-19H2,1-2H3/t20-,21?,24-/m0/s1
InChIKeyOMUZRRXPCLLGQD-ARGHZKTBSA-N
MW650.12 g/mol
LogP7.64
Rot. Bonds9

About methyl 2-[[(2S)-4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[(2S)-4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 170972913) has the molecular formula C35H34ClF2N3O5 and a molecular weight of 650.12 g/mol. Its IUPAC name is methyl 2-[[(2S)-4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID170972913
Molecular FormulaC35H34ClF2N3O5
Molecular Weight650.12 g/mol
Exact Mass649.22
IUPAC Namemethyl 2-[[(2S)-4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCC(c4cccc(F)c4OCc4ccc(Cl)c5cc(F)oc45)C[C@@H]3C)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C35H34ClF2N3O5/c1-20-14-21(25-4-3-5-28(37)34(25)45-19-23-6-8-27(36)26-16-31(38)46-33(23)26)10-12-40(20)18-32-39-29-9-7-22(35(42)43-2)15-30(29)41(32)17-24-11-13-44-24/h3-9,15-16,20-21,24H,10-14,17-19H2,1-2H3/t20-,21?,24-/m0/s1
InChIKeyOMUZRRXPCLLGQD-ARGHZKTBSA-N
XLogP7.64
TPSA78.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.12
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[(2S)-4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 170003291
methyl 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 169178257
methyl 2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
CID 170972822
2-[[4-[2-[(2-chloro-4-cyano-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170972934
methyl 2-[[4-[6-[(4-chloro-2-methyl-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 177129272
2-[[4-[6-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-oxopiperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175605212
2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methoxyphenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170090906
2-[[4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170972926
2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 166935274
methyl 2-[[4-[6-[[2-fluoro-4-(2-methylpropanoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 163253294
amino 2-[[4-[2-[(2-fluoro-4-methylphenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 153374119
methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3-oxo-1-benzofuran-7-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175517449

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[(2S)-4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 170972913) is methyl 2-[[(2S)-4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[(2S)-4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[(2S)-4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC(c4cccc(F)c4OCc4ccc(Cl)c5cc(F)oc45)C[C@@H]3C)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of methyl 2-[[(2S)-4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is OMUZRRXPCLLGQD-ARGHZKTBSA-N. The full InChI is InChI=1S/C35H34ClF2N3O5/c1-20-14-21(25-4-3-5-28(37)34(25)45-19-23-6-8-27(36)26-16-31(38)46-33(23)26)10-12-40(20)18-32-39-29-9-7-22(35(42)43-2)15-30(29)41(32)17-24-11-13-44-24/h3-9,15-16,20-21,24H,10-14,17-19H2,1-2H3/t20-,21?,24-/m0/s1.
What are the key properties of methyl 2-[[(2S)-4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
methyl 2-[[(2S)-4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 650.12 g/mol, XLogP of 7.64, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-4-[2-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 170972913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).