5,6-bis(difluoromethoxy)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

C18H14F7N3O4S — CID 54179205

IUPAC5,6-bis(difluoromethoxy)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILESCOc1c(OCC(F)(F)F)ccnc1CSc1nc2cc(OC(F)F)c(OC(F)F)cc2[nH]1
InChIInChI=1S/C18H14F7N3O4S/c1-29-14-10(26-3-2-11(14)30-7-18(23,24)25)6-33-17-27-8-4-12(31-15(19)20)13(32-16(21)22)5-9(8)28-17/h2-5,15-16H,6-7H2,1H3,(H,27,28)
InChIKeyPAPMALRNFCNGBE-UHFFFAOYSA-N
MW501.38 g/mol
LogP5.40
Rot. Bonds10

About 5,6-bis(difluoromethoxy)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

5,6-bis(difluoromethoxy)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (PubChem CID 54179205) has the molecular formula C18H14F7N3O4S and a molecular weight of 501.38 g/mol. Its IUPAC name is 5,6-bis(difluoromethoxy)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name5,6-bis(difluoromethoxy)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
PubChem CID54179205
Molecular FormulaC18H14F7N3O4S
Molecular Weight501.38 g/mol
Exact Mass501.06
IUPAC Name5,6-bis(difluoromethoxy)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILESCOc1c(OCC(F)(F)F)ccnc1CSc1nc2cc(OC(F)F)c(OC(F)F)cc2[nH]1
InChIInChI=1S/C18H14F7N3O4S/c1-29-14-10(26-3-2-11(14)30-7-18(23,24)25)6-33-17-27-8-4-12(31-15(19)20)13(32-16(21)22)5-9(8)28-17/h2-5,15-16H,6-7H2,1H3,(H,27,28)
InChIKeyPAPMALRNFCNGBE-UHFFFAOYSA-N
XLogP5.40
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.38
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Pantoprazole
CID 4679
Esomeprazole
CID 9568614
Prilosec
CID 4594
Pantoprazole Sodium
CID 15008962
Fabomotizole
CID 9862937
Omeprazole sulfide
CID 155794
Lansoprazole sulfide
CID 1094080
Omeprazole sulfone
CID 145900
5-Difluoromethoxy-2-((3,4 dimethoxy-2-pyridyl)methylsulfonyl)-1H-benzimidazole
CID 195546
(r)-Omeprazole
CID 9579578
(-)-Pantoprazole
CID 9908035
Pantoprazole sulfide
CID 9799341

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(difluoromethoxy)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 5,6-bis(difluoromethoxy)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (CID 54179205) is 5,6-bis(difluoromethoxy)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 5,6-bis(difluoromethoxy)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 5,6-bis(difluoromethoxy)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is COc1c(OCC(F)(F)F)ccnc1CSc1nc2cc(OC(F)F)c(OC(F)F)cc2[nH]1.
What is the InChIKey of 5,6-bis(difluoromethoxy)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The InChIKey is PAPMALRNFCNGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F7N3O4S/c1-29-14-10(26-3-2-11(14)30-7-18(23,24)25)6-33-17-27-8-4-12(31-15(19)20)13(32-16(21)22)5-9(8)28-17/h2-5,15-16H,6-7H2,1H3,(H,27,28).
What are the key properties of 5,6-bis(difluoromethoxy)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
5,6-bis(difluoromethoxy)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole has a molecular weight of 501.38 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(difluoromethoxy)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 54179205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).