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

C27H24F4N4O5S — CID 59769519

IUPAC2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 4-fluorobenzoate
SMILESCc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2n1C(=O)N(C)CCOC(=O)c1ccc(F)cc1
InChIInChI=1S/C27H24F4N4O5S/c1-17-21(32-12-11-23(17)40-16-27(29,30)31)15-41(38)25-33-20-5-3-4-6-22(20)35(25)26(37)34(2)13-14-39-24(36)18-7-9-19(28)10-8-18/h3-12H,13-16H2,1-2H3/t41-/m1/s1
InChIKeyIZIRPWCSIXEJIB-VQJSHJPSSA-N
MW592.57 g/mol
LogP4.88
Rot. Bonds9

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

2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 4-fluorobenzoate (PubChem CID 59769519) has the molecular formula C27H24F4N4O5S and a molecular weight of 592.57 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 4-fluorobenzoate.

Molecular Properties

Compound Name2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 4-fluorobenzoate
PubChem CID59769519
Molecular FormulaC27H24F4N4O5S
Molecular Weight592.57 g/mol
Exact Mass592.14
IUPAC Name2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 4-fluorobenzoate
SMILESCc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2n1C(=O)N(C)CCOC(=O)c1ccc(F)cc1
InChIInChI=1S/C27H24F4N4O5S/c1-17-21(32-12-11-23(17)40-16-27(29,30)31)15-41(38)25-33-20-5-3-4-6-22(20)35(25)26(37)34(2)13-14-39-24(36)18-7-9-19(28)10-8-18/h3-12H,13-16H2,1-2H3/t41-/m1/s1
InChIKeyIZIRPWCSIXEJIB-VQJSHJPSSA-N
XLogP4.88
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.57
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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 4-fluorobenzoate?
The IUPAC name of 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 4-fluorobenzoate (CID 59769519) is 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 4-fluorobenzoate.
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 4-fluorobenzoate?
The canonical SMILES for 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 4-fluorobenzoate is Cc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2n1C(=O)N(C)CCOC(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 4-fluorobenzoate?
The InChIKey is IZIRPWCSIXEJIB-VQJSHJPSSA-N. The full InChI is InChI=1S/C27H24F4N4O5S/c1-17-21(32-12-11-23(17)40-16-27(29,30)31)15-41(38)25-33-20-5-3-4-6-22(20)35(25)26(37)34(2)13-14-39-24(36)18-7-9-19(28)10-8-18/h3-12H,13-16H2,1-2H3/t41-/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 4-fluorobenzoate?
2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 4-fluorobenzoate has a molecular weight of 592.57 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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 4-fluorobenzoate is sourced from PubChem (CID 59769519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).