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

C23H25F3N4O5S — CID 66880111

IUPAC2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl acetate
SMILESCCN(CCOC(C)=O)C(=O)n1c(S(=O)Cc2nccc(OCC(F)(F)F)c2C)nc2ccccc21
InChIInChI=1S/C23H25F3N4O5S/c1-4-29(11-12-34-16(3)31)22(32)30-19-8-6-5-7-17(19)28-21(30)36(33)13-18-15(2)20(9-10-27-18)35-14-23(24,25)26/h5-10H,4,11-14H2,1-3H3
InChIKeyKBCYQKYOIVRFPL-UHFFFAOYSA-N
MW526.54 g/mol
LogP3.84
Rot. Bonds9

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

2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl acetate (PubChem CID 66880111) has the molecular formula C23H25F3N4O5S and a molecular weight of 526.54 g/mol. Its IUPAC name is 2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl acetate
PubChem CID66880111
Molecular FormulaC23H25F3N4O5S
Molecular Weight526.54 g/mol
Exact Mass526.15
IUPAC Name2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl acetate
SMILESCCN(CCOC(C)=O)C(=O)n1c(S(=O)Cc2nccc(OCC(F)(F)F)c2C)nc2ccccc21
InChIInChI=1S/C23H25F3N4O5S/c1-4-29(11-12-34-16(3)31)22(32)30-19-8-6-5-7-17(19)28-21(30)36(33)13-18-15(2)20(9-10-27-18)35-14-23(24,25)26/h5-10H,4,11-14H2,1-3H3
InChIKeyKBCYQKYOIVRFPL-UHFFFAOYSA-N
XLogP3.84
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl acetate?
The IUPAC name of 2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl acetate (CID 66880111) is 2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl acetate.
What is the SMILES notation for 2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl acetate?
The canonical SMILES for 2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl acetate is CCN(CCOC(C)=O)C(=O)n1c(S(=O)Cc2nccc(OCC(F)(F)F)c2C)nc2ccccc21.
What is the InChIKey of 2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl acetate?
The InChIKey is KBCYQKYOIVRFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O5S/c1-4-29(11-12-34-16(3)31)22(32)30-19-8-6-5-7-17(19)28-21(30)36(33)13-18-15(2)20(9-10-27-18)35-14-23(24,25)26/h5-10H,4,11-14H2,1-3H3.
What are the key properties of 2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl acetate?
2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl acetate has a molecular weight of 526.54 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl acetate is sourced from PubChem (CID 66880111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).