1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methylbenzimidazole-4-carboxamide

C18H18F3N5O2 — CID 155127363

IUPAC1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methylbenzimidazole-4-carboxamide
SMILESCc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(OC(F)F)c3C)c2c1
InChIInChI=1S/C18H18F3N5O2/c1-10-5-12(16(27)22-4-3-19)15-14(6-10)26(9-25-15)7-13-11(2)17(24-8-23-13)28-18(20)21/h5-6,8-9,18H,3-4,7H2,1-2H3,(H,22,27)
InChIKeyJXFVITGQOKHEEZ-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.79
Rot. Bonds7

About 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methylbenzimidazole-4-carboxamide

1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methylbenzimidazole-4-carboxamide (PubChem CID 155127363) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methylbenzimidazole-4-carboxamide.

Molecular Properties

Compound Name1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methylbenzimidazole-4-carboxamide
PubChem CID155127363
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC Name1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methylbenzimidazole-4-carboxamide
SMILESCc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(OC(F)F)c3C)c2c1
InChIInChI=1S/C18H18F3N5O2/c1-10-5-12(16(27)22-4-3-19)15-14(6-10)26(9-25-15)7-13-11(2)17(24-8-23-13)28-18(20)21/h5-6,8-9,18H,3-4,7H2,1-2H3,(H,22,27)
InChIKeyJXFVITGQOKHEEZ-UHFFFAOYSA-N
XLogP2.79
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methylbenzimidazole-4-carboxamide?
The IUPAC name of 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methylbenzimidazole-4-carboxamide (CID 155127363) is 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methylbenzimidazole-4-carboxamide.
What is the SMILES notation for 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methylbenzimidazole-4-carboxamide?
The canonical SMILES for 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methylbenzimidazole-4-carboxamide is Cc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(OC(F)F)c3C)c2c1.
What is the InChIKey of 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methylbenzimidazole-4-carboxamide?
The InChIKey is JXFVITGQOKHEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c1-10-5-12(16(27)22-4-3-19)15-14(6-10)26(9-25-15)7-13-11(2)17(24-8-23-13)28-18(20)21/h5-6,8-9,18H,3-4,7H2,1-2H3,(H,22,27).
What are the key properties of 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methylbenzimidazole-4-carboxamide?
1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methylbenzimidazole-4-carboxamide has a molecular weight of 393.37 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methylbenzimidazole-4-carboxamide is sourced from PubChem (CID 155127363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).