[6-(1,3-benzodioxol-5-yl)-2-fluoro-3-methoxyphenyl]-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone

C28H25ClFN3O4 — CID 118127367

IUPAC[6-(1,3-benzodioxol-5-yl)-2-fluoro-3-methoxyphenyl]-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone
SMILESCOc1ccc(-c2ccc3c(c2)OCO3)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1F
InChIInChI=1S/C28H25ClFN3O4/c1-15-18(29)7-8-19-25(15)32-27(31-19)28(2)11-4-12-33(28)26(34)23-17(6-10-21(35-3)24(23)30)16-5-9-20-22(13-16)37-14-36-20/h5-10,13H,4,11-12,14H2,1-3H3,(H,31,32)/t28-/m0/s1
InChIKeyRIEPGLIGKPPHQM-NDEPHWFRSA-N
MW521.98 g/mol
LogP6.22
Rot. Bonds4

About [6-(1,3-benzodioxol-5-yl)-2-fluoro-3-methoxyphenyl]-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone

[6-(1,3-benzodioxol-5-yl)-2-fluoro-3-methoxyphenyl]-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone (PubChem CID 118127367) has the molecular formula C28H25ClFN3O4 and a molecular weight of 521.98 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-2-fluoro-3-methoxyphenyl]-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-yl)-2-fluoro-3-methoxyphenyl]-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone
PubChem CID118127367
Molecular FormulaC28H25ClFN3O4
Molecular Weight521.98 g/mol
Exact Mass521.15
IUPAC Name[6-(1,3-benzodioxol-5-yl)-2-fluoro-3-methoxyphenyl]-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone
SMILESCOc1ccc(-c2ccc3c(c2)OCO3)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1F
InChIInChI=1S/C28H25ClFN3O4/c1-15-18(29)7-8-19-25(15)32-27(31-19)28(2)11-4-12-33(28)26(34)23-17(6-10-21(35-3)24(23)30)16-5-9-20-22(13-16)37-14-36-20/h5-10,13H,4,11-12,14H2,1-3H3,(H,31,32)/t28-/m0/s1
InChIKeyRIEPGLIGKPPHQM-NDEPHWFRSA-N
XLogP6.22
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.98
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-fluoro-3-methoxyphenyl]-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-fluoro-3-methoxyphenyl]-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone (CID 118127367) is [6-(1,3-benzodioxol-5-yl)-2-fluoro-3-methoxyphenyl]-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-(1,3-benzodioxol-5-yl)-2-fluoro-3-methoxyphenyl]-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-2-fluoro-3-methoxyphenyl]-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone is COc1ccc(-c2ccc3c(c2)OCO3)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1F.
What is the InChIKey of [6-(1,3-benzodioxol-5-yl)-2-fluoro-3-methoxyphenyl]-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone?
The InChIKey is RIEPGLIGKPPHQM-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H25ClFN3O4/c1-15-18(29)7-8-19-25(15)32-27(31-19)28(2)11-4-12-33(28)26(34)23-17(6-10-21(35-3)24(23)30)16-5-9-20-22(13-16)37-14-36-20/h5-10,13H,4,11-12,14H2,1-3H3,(H,31,32)/t28-/m0/s1.
What are the key properties of [6-(1,3-benzodioxol-5-yl)-2-fluoro-3-methoxyphenyl]-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone?
[6-(1,3-benzodioxol-5-yl)-2-fluoro-3-methoxyphenyl]-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone has a molecular weight of 521.98 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzodioxol-5-yl)-2-fluoro-3-methoxyphenyl]-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).