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

C21H20F3N4O6S- — CID 154165383

IUPAC2-[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)[O-]
InChIInChI=1S/C21H21F3N4O6S/c1-13-15(25-8-7-17(13)34-12-21(22,23)24)11-35(32)18-26-14-5-3-4-6-16(14)28(18)19(29)27(2)9-10-33-20(30)31/h3-8H,9-12H2,1-2H3,(H,30,31)/p-1/t35-/m1/s1
InChIKeyQNEBYEFLNIGLGP-PGUFJCEWSA-M
MW513.47 g/mol
LogP2.25
Rot. Bonds8

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

2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl carbonate (PubChem CID 154165383) has the molecular formula C21H20F3N4O6S- and a molecular weight of 513.47 g/mol. Its IUPAC name is 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl carbonate.

Molecular Properties

Compound Name2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl carbonate
PubChem CID154165383
Molecular FormulaC21H20F3N4O6S-
Molecular Weight513.47 g/mol
Exact Mass513.11
IUPAC Name2-[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)[O-]
InChIInChI=1S/C21H21F3N4O6S/c1-13-15(25-8-7-17(13)34-12-21(22,23)24)11-35(32)18-26-14-5-3-4-6-16(14)28(18)19(29)27(2)9-10-33-20(30)31/h3-8H,9-12H2,1-2H3,(H,30,31)/p-1/t35-/m1/s1
InChIKeyQNEBYEFLNIGLGP-PGUFJCEWSA-M
XLogP2.25
TPSA126.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl carbonate?
The IUPAC name of 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl carbonate (CID 154165383) is 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 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl carbonate?
The canonical SMILES for 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)[O-].
What is the InChIKey of 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl carbonate?
The InChIKey is QNEBYEFLNIGLGP-PGUFJCEWSA-M. The full InChI is InChI=1S/C21H21F3N4O6S/c1-13-15(25-8-7-17(13)34-12-21(22,23)24)11-35(32)18-26-14-5-3-4-6-16(14)28(18)19(29)27(2)9-10-33-20(30)31/h3-8H,9-12H2,1-2H3,(H,30,31)/p-1/t35-/m1/s1.
What are the key properties of 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl carbonate?
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 513.47 g/mol, XLogP of 2.25, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 154165383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).