sodium 2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate

C30H27F3N3NaO5 — CID 67129085

IUPACsodium 2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCc1c(CNc2ccc3c(c2)OC[C@H]3CC(=O)[O-])cccc1-n1c([C@H]2CCCO2)nc2cc(OC(F)(F)F)ccc21.[Na+]
InChIInChI=1S/C30H28F3N3O5.Na/c1-17-18(15-34-20-7-9-22-19(12-28(37)38)16-40-27(22)13-20)4-2-5-24(17)36-25-10-8-21(41-30(31,32)33)14-23(25)35-29(36)26-6-3-11-39-26;/h2,4-5,7-10,13-14,19,26,34H,3,6,11-12,15-16H2,1H3,(H,37,38);/q;+1/p-1/t19-,26-;/m1./s1
InChIKeyAXMDYWMCDYVZSA-PHLHIMCBSA-M
MW589.55 g/mol
LogP2.32
Rot. Bonds8

About sodium 2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate

sodium 2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 67129085) has the molecular formula C30H27F3N3NaO5 and a molecular weight of 589.55 g/mol. Its IUPAC name is sodium 2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namesodium 2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID67129085
Molecular FormulaC30H27F3N3NaO5
Molecular Weight589.55 g/mol
Exact Mass589.18
IUPAC Namesodium 2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCc1c(CNc2ccc3c(c2)OC[C@H]3CC(=O)[O-])cccc1-n1c([C@H]2CCCO2)nc2cc(OC(F)(F)F)ccc21.[Na+]
InChIInChI=1S/C30H28F3N3O5.Na/c1-17-18(15-34-20-7-9-22-19(12-28(37)38)16-40-27(22)13-20)4-2-5-24(17)36-25-10-8-21(41-30(31,32)33)14-23(25)35-29(36)26-6-3-11-39-26;/h2,4-5,7-10,13-14,19,26,34H,3,6,11-12,15-16H2,1H3,(H,37,38);/q;+1/p-1/t19-,26-;/m1./s1
InChIKeyAXMDYWMCDYVZSA-PHLHIMCBSA-M
XLogP2.32
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.55
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze sodium 2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of sodium 2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 67129085) is sodium 2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for sodium 2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for sodium 2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate is Cc1c(CNc2ccc3c(c2)OC[C@H]3CC(=O)[O-])cccc1-n1c([C@H]2CCCO2)nc2cc(OC(F)(F)F)ccc21.[Na+].
What is the InChIKey of sodium 2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is AXMDYWMCDYVZSA-PHLHIMCBSA-M. The full InChI is InChI=1S/C30H28F3N3O5.Na/c1-17-18(15-34-20-7-9-22-19(12-28(37)38)16-40-27(22)13-20)4-2-5-24(17)36-25-10-8-21(41-30(31,32)33)14-23(25)35-29(36)26-6-3-11-39-26;/h2,4-5,7-10,13-14,19,26,34H,3,6,11-12,15-16H2,1H3,(H,37,38);/q;+1/p-1/t19-,26-;/m1./s1.
What are the key properties of sodium 2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
sodium 2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 589.55 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 67129085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).