benzyl 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl carbonate

C28H27F3N4O6S — CID 59769495

IUPACbenzyl 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl carbonate
SMILESCc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2n1C(=O)N(C)CCOC(=O)OCc1ccccc1
InChIInChI=1S/C28H27F3N4O6S/c1-19-22(32-13-12-24(19)41-18-28(29,30)31)17-42(38)25-33-21-10-6-7-11-23(21)35(25)26(36)34(2)14-15-39-27(37)40-16-20-8-4-3-5-9-20/h3-13H,14-18H2,1-2H3/t42-/m1/s1
InChIKeyJXKWGGHSVTXOBR-HUESYALOSA-N
MW604.61 g/mol
LogP5.24
Rot. Bonds10

About benzyl 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl carbonate

benzyl 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl carbonate (PubChem CID 59769495) has the molecular formula C28H27F3N4O6S and a molecular weight of 604.61 g/mol. Its IUPAC name is benzyl 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl carbonate.

Molecular Properties

Compound Namebenzyl 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl carbonate
PubChem CID59769495
Molecular FormulaC28H27F3N4O6S
Molecular Weight604.61 g/mol
Exact Mass604.16
IUPAC Namebenzyl 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl carbonate
SMILESCc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2n1C(=O)N(C)CCOC(=O)OCc1ccccc1
InChIInChI=1S/C28H27F3N4O6S/c1-19-22(32-13-12-24(19)41-18-28(29,30)31)17-42(38)25-33-21-10-6-7-11-23(21)35(25)26(36)34(2)14-15-39-27(37)40-16-20-8-4-3-5-9-20/h3-13H,14-18H2,1-2H3/t42-/m1/s1
InChIKeyJXKWGGHSVTXOBR-HUESYALOSA-N
XLogP5.24
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.61
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl carbonate?
The IUPAC name of benzyl 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl carbonate (CID 59769495) is benzyl 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl carbonate.
What is the SMILES notation for benzyl 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl carbonate?
The canonical SMILES for benzyl 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl carbonate is Cc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2n1C(=O)N(C)CCOC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl carbonate?
The InChIKey is JXKWGGHSVTXOBR-HUESYALOSA-N. The full InChI is InChI=1S/C28H27F3N4O6S/c1-19-22(32-13-12-24(19)41-18-28(29,30)31)17-42(38)25-33-21-10-6-7-11-23(21)35(25)26(36)34(2)14-15-39-27(37)40-16-20-8-4-3-5-9-20/h3-13H,14-18H2,1-2H3/t42-/m1/s1.
What are the key properties of benzyl 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl carbonate?
benzyl 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl carbonate has a molecular weight of 604.61 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl carbonate is sourced from PubChem (CID 59769495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).