2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-benzimidazol-5-ol

C16H14F3N3O4S — CID 90478568

IUPAC2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-benzimidazol-5-ol
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)(=O)c1nc2ccc(O)cc2[nH]1
InChIInChI=1S/C16H14F3N3O4S/c1-9-13(20-5-4-14(9)26-8-16(17,18)19)7-27(24,25)15-21-11-3-2-10(23)6-12(11)22-15/h2-6,23H,7-8H2,1H3,(H,21,22)
InChIKeyFJCXMOYNXRDYCX-UHFFFAOYSA-N
MW401.37 g/mol
LogP2.89
Rot. Bonds5

About 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-benzimidazol-5-ol

2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-benzimidazol-5-ol (PubChem CID 90478568) has the molecular formula C16H14F3N3O4S and a molecular weight of 401.37 g/mol. Its IUPAC name is 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-benzimidazol-5-ol.

Molecular Properties

Compound Name2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-benzimidazol-5-ol
PubChem CID90478568
Molecular FormulaC16H14F3N3O4S
Molecular Weight401.37 g/mol
Exact Mass401.07
IUPAC Name2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-benzimidazol-5-ol
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)(=O)c1nc2ccc(O)cc2[nH]1
InChIInChI=1S/C16H14F3N3O4S/c1-9-13(20-5-4-14(9)26-8-16(17,18)19)7-27(24,25)15-21-11-3-2-10(23)6-12(11)22-15/h2-6,23H,7-8H2,1H3,(H,21,22)
InChIKeyFJCXMOYNXRDYCX-UHFFFAOYSA-N
XLogP2.89
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-benzimidazol-5-ol?
The IUPAC name of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-benzimidazol-5-ol (CID 90478568) is 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-benzimidazol-5-ol.
What is the SMILES notation for 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-benzimidazol-5-ol?
The canonical SMILES for 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-benzimidazol-5-ol is Cc1c(OCC(F)(F)F)ccnc1CS(=O)(=O)c1nc2ccc(O)cc2[nH]1.
What is the InChIKey of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-benzimidazol-5-ol?
The InChIKey is FJCXMOYNXRDYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O4S/c1-9-13(20-5-4-14(9)26-8-16(17,18)19)7-27(24,25)15-21-11-3-2-10(23)6-12(11)22-15/h2-6,23H,7-8H2,1H3,(H,21,22).
What are the key properties of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-benzimidazol-5-ol?
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-benzimidazol-5-ol has a molecular weight of 401.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-benzimidazol-5-ol is sourced from PubChem (CID 90478568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).