N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide

C41H31ClF3N5O5 — CID 169168245

IUPACN-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
SMILESCc1cc(C(=O)Nc2ccc3c(c2)nc(Cc2c(F)cc(-c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)cc2F)n3C[C@@H]2CCO2)cc2[nH]c(=O)[nH]c12
InChIInChI=1S/C41H31ClF3N5O5/c1-20-12-22(15-33-37(20)49-40(52)48-33)39(51)46-24-7-9-34-32(17-24)47-36(50(34)19-25-10-11-53-25)18-27-29(43)13-21(14-30(27)44)26-4-3-5-35-38(26)55-41(2,54-35)28-8-6-23(42)16-31(28)45/h3-9,12-17,25H,10-11,18-19H2,1-2H3,(H,46,51)(H2,48,49,52)/t25-,41?/m0/s1
InChIKeyVTVRVARCHDJZBO-LZBJMVSRSA-N
MW766.18 g/mol
LogP8.53
Rot. Bonds8

About N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide

N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide (PubChem CID 169168245) has the molecular formula C41H31ClF3N5O5 and a molecular weight of 766.18 g/mol. Its IUPAC name is N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
PubChem CID169168245
Molecular FormulaC41H31ClF3N5O5
Molecular Weight766.18 g/mol
Exact Mass765.20
IUPAC NameN-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
SMILESCc1cc(C(=O)Nc2ccc3c(c2)nc(Cc2c(F)cc(-c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)cc2F)n3C[C@@H]2CCO2)cc2[nH]c(=O)[nH]c12
InChIInChI=1S/C41H31ClF3N5O5/c1-20-12-22(15-33-37(20)49-40(52)48-33)39(51)46-24-7-9-34-32(17-24)47-36(50(34)19-25-10-11-53-25)18-27-29(43)13-21(14-30(27)44)26-4-3-5-35-38(26)55-41(2,54-35)28-8-6-23(42)16-31(28)45/h3-9,12-17,25H,10-11,18-19H2,1-2H3,(H,46,51)(H2,48,49,52)/t25-,41?/m0/s1
InChIKeyVTVRVARCHDJZBO-LZBJMVSRSA-N
XLogP8.53
TPSA123.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.18
LogP ≤ 58.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide?
The IUPAC name of N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide (CID 169168245) is N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide?
The canonical SMILES for N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide is Cc1cc(C(=O)Nc2ccc3c(c2)nc(Cc2c(F)cc(-c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)cc2F)n3C[C@@H]2CCO2)cc2[nH]c(=O)[nH]c12.
What is the InChIKey of N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide?
The InChIKey is VTVRVARCHDJZBO-LZBJMVSRSA-N. The full InChI is InChI=1S/C41H31ClF3N5O5/c1-20-12-22(15-33-37(20)49-40(52)48-33)39(51)46-24-7-9-34-32(17-24)47-36(50(34)19-25-10-11-53-25)18-27-29(43)13-21(14-30(27)44)26-4-3-5-35-38(26)55-41(2,54-35)28-8-6-23(42)16-31(28)45/h3-9,12-17,25H,10-11,18-19H2,1-2H3,(H,46,51)(H2,48,49,52)/t25-,41?/m0/s1.
What are the key properties of N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide?
N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide has a molecular weight of 766.18 g/mol, XLogP of 8.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-methyl-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide is sourced from PubChem (CID 169168245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).