methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-dioxolane-4-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C29H32ClFN4O6 — CID 172817501

IUPACmethyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-dioxolane-4-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCN(C(=O)C4COC(C)(c5ccc(Cl)cc5F)O4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C29H32ClFN4O6/c1-29(21-5-4-19(30)14-22(21)31)40-17-25(41-29)27(36)34-10-8-33(9-11-34)16-26-32-23-6-3-18(28(37)38-2)13-24(23)35(26)15-20-7-12-39-20/h3-6,13-14,20,25H,7-12,15-17H2,1-2H3/t20-,25?,29?/m0/s1
InChIKeySZUVXEXDIUKTLE-TYXQEANJSA-N
MW587.05 g/mol
LogP3.34
Rot. Bonds7

About methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-dioxolane-4-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-dioxolane-4-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 172817501) has the molecular formula C29H32ClFN4O6 and a molecular weight of 587.05 g/mol. Its IUPAC name is methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-dioxolane-4-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-dioxolane-4-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID172817501
Molecular FormulaC29H32ClFN4O6
Molecular Weight587.05 g/mol
Exact Mass586.20
IUPAC Namemethyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-dioxolane-4-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCN(C(=O)C4COC(C)(c5ccc(Cl)cc5F)O4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C29H32ClFN4O6/c1-29(21-5-4-19(30)14-22(21)31)40-17-25(41-29)27(36)34-10-8-33(9-11-34)16-26-32-23-6-3-18(28(37)38-2)13-24(23)35(26)15-20-7-12-39-20/h3-6,13-14,20,25H,7-12,15-17H2,1-2H3/t20-,25?,29?/m0/s1
InChIKeySZUVXEXDIUKTLE-TYXQEANJSA-N
XLogP3.34
TPSA95.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.05
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-dioxolane-4-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate with MolForge

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Related Compounds

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
2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-7-fluoro-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171360912
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 164601697
methyl 3-(oxetan-2-ylmethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 175485964
methyl 2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175910546
methyl 2-[[9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 171827035
methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate
CID 146609018
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1-benzofuran-7-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175517335
methyl 2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175522717
methyl 2-[[4-[1-[(4-chlorophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 164914831
2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167547278
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-6-(1-methoxyethenyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
CID 170279583

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-dioxolane-4-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-dioxolane-4-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 172817501) is methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-dioxolane-4-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-dioxolane-4-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-dioxolane-4-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCN(C(=O)C4COC(C)(c5ccc(Cl)cc5F)O4)CC3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-dioxolane-4-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is SZUVXEXDIUKTLE-TYXQEANJSA-N. The full InChI is InChI=1S/C29H32ClFN4O6/c1-29(21-5-4-19(30)14-22(21)31)40-17-25(41-29)27(36)34-10-8-33(9-11-34)16-26-32-23-6-3-18(28(37)38-2)13-24(23)35(26)15-20-7-12-39-20/h3-6,13-14,20,25H,7-12,15-17H2,1-2H3/t20-,25?,29?/m0/s1.
What are the key properties of methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-dioxolane-4-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-dioxolane-4-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 587.05 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-dioxolane-4-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 172817501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).