3-benzyl-7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethylbenzimidazole-5-carboxamide

C27H25F2N3O3 — CID 169094155

IUPAC3-benzyl-7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethylbenzimidazole-5-carboxamide
SMILESCc1nc2c(O[C@H]3CCOc4cc(F)cc(F)c43)cc(C(=O)N(C)C)cc2n1Cc1ccccc1
InChIInChI=1S/C27H25F2N3O3/c1-16-30-26-21(32(16)15-17-7-5-4-6-8-17)11-18(27(33)31(2)3)12-24(26)35-22-9-10-34-23-14-19(28)13-20(29)25(22)23/h4-8,11-14,22H,9-10,15H2,1-3H3/t22-/m0/s1
InChIKeyXSTJPXPSOWLGBD-QFIPXVFZSA-N
MW477.51 g/mol
LogP5.28
Rot. Bonds5

About 3-benzyl-7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethylbenzimidazole-5-carboxamide

3-benzyl-7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethylbenzimidazole-5-carboxamide (PubChem CID 169094155) has the molecular formula C27H25F2N3O3 and a molecular weight of 477.51 g/mol. Its IUPAC name is 3-benzyl-7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-benzyl-7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethylbenzimidazole-5-carboxamide
PubChem CID169094155
Molecular FormulaC27H25F2N3O3
Molecular Weight477.51 g/mol
Exact Mass477.19
IUPAC Name3-benzyl-7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethylbenzimidazole-5-carboxamide
SMILESCc1nc2c(O[C@H]3CCOc4cc(F)cc(F)c43)cc(C(=O)N(C)C)cc2n1Cc1ccccc1
InChIInChI=1S/C27H25F2N3O3/c1-16-30-26-21(32(16)15-17-7-5-4-6-8-17)11-18(27(33)31(2)3)12-24(26)35-22-9-10-34-23-14-19(28)13-20(29)25(22)23/h4-8,11-14,22H,9-10,15H2,1-3H3/t22-/m0/s1
InChIKeyXSTJPXPSOWLGBD-QFIPXVFZSA-N
XLogP5.28
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethylbenzimidazole-5-carboxamide?
The IUPAC name of 3-benzyl-7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethylbenzimidazole-5-carboxamide (CID 169094155) is 3-benzyl-7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethylbenzimidazole-5-carboxamide.
What is the SMILES notation for 3-benzyl-7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethylbenzimidazole-5-carboxamide?
The canonical SMILES for 3-benzyl-7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethylbenzimidazole-5-carboxamide is Cc1nc2c(O[C@H]3CCOc4cc(F)cc(F)c43)cc(C(=O)N(C)C)cc2n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethylbenzimidazole-5-carboxamide?
The InChIKey is XSTJPXPSOWLGBD-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H25F2N3O3/c1-16-30-26-21(32(16)15-17-7-5-4-6-8-17)11-18(27(33)31(2)3)12-24(26)35-22-9-10-34-23-14-19(28)13-20(29)25(22)23/h4-8,11-14,22H,9-10,15H2,1-3H3/t22-/m0/s1.
What are the key properties of 3-benzyl-7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethylbenzimidazole-5-carboxamide?
3-benzyl-7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethylbenzimidazole-5-carboxamide has a molecular weight of 477.51 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethylbenzimidazole-5-carboxamide is sourced from PubChem (CID 169094155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).