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

C24H27F3N4O6S — CID 59769487

IUPACethyl 3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl carbonate
SMILESCCOC(=O)OCCCN(C)C(=O)n1c([S@](=O)Cc2nccc(OCC(F)(F)F)c2C)nc2ccccc21
InChIInChI=1S/C24H27F3N4O6S/c1-4-35-23(33)36-13-7-12-30(3)22(32)31-19-9-6-5-8-17(19)29-21(31)38(34)14-18-16(2)20(10-11-28-18)37-15-24(25,26)27/h5-6,8-11H,4,7,12-15H2,1-3H3/t38-/m1/s1
InChIKeyVEWXPSUJOPDPPQ-KXQOOQHDSA-N
MW556.56 g/mol
LogP4.45
Rot. Bonds10

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

ethyl 3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl carbonate (PubChem CID 59769487) has the molecular formula C24H27F3N4O6S and a molecular weight of 556.56 g/mol. Its IUPAC name is ethyl 3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl carbonate.

Molecular Properties

Compound Nameethyl 3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl carbonate
PubChem CID59769487
Molecular FormulaC24H27F3N4O6S
Molecular Weight556.56 g/mol
Exact Mass556.16
IUPAC Nameethyl 3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl carbonate
SMILESCCOC(=O)OCCCN(C)C(=O)n1c([S@](=O)Cc2nccc(OCC(F)(F)F)c2C)nc2ccccc21
InChIInChI=1S/C24H27F3N4O6S/c1-4-35-23(33)36-13-7-12-30(3)22(32)31-19-9-6-5-8-17(19)29-21(31)38(34)14-18-16(2)20(10-11-28-18)37-15-24(25,26)27/h5-6,8-11H,4,7,12-15H2,1-3H3/t38-/m1/s1
InChIKeyVEWXPSUJOPDPPQ-KXQOOQHDSA-N
XLogP4.45
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.56
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl carbonate?
The IUPAC name of ethyl 3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl carbonate (CID 59769487) is ethyl 3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl carbonate.
What is the SMILES notation for ethyl 3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl carbonate?
The canonical SMILES for ethyl 3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl carbonate is CCOC(=O)OCCCN(C)C(=O)n1c([S@](=O)Cc2nccc(OCC(F)(F)F)c2C)nc2ccccc21.
What is the InChIKey of ethyl 3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl carbonate?
The InChIKey is VEWXPSUJOPDPPQ-KXQOOQHDSA-N. The full InChI is InChI=1S/C24H27F3N4O6S/c1-4-35-23(33)36-13-7-12-30(3)22(32)31-19-9-6-5-8-17(19)29-21(31)38(34)14-18-16(2)20(10-11-28-18)37-15-24(25,26)27/h5-6,8-11H,4,7,12-15H2,1-3H3/t38-/m1/s1.
What are the key properties of ethyl 3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl carbonate?
ethyl 3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl carbonate has a molecular weight of 556.56 g/mol, XLogP of 4.45, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl carbonate is sourced from PubChem (CID 59769487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).