(2,6-difluorophenyl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C20H17F2N3O3 — CID 6735955

IUPAC(2,6-difluorophenyl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1c(F)cccc1F)N1CC=C(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C20H17F2N3O3/c21-15-4-3-5-16(22)14(15)12-28-20(27)24-10-8-13(9-11-24)25-18-7-2-1-6-17(18)23-19(25)26/h1-8H,9-12H2,(H,23,26)
InChIKeyMFGADPLMRUIVER-UHFFFAOYSA-N
MW385.37 g/mol
LogP3.49
Rot. Bonds3

About (2,6-difluorophenyl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

(2,6-difluorophenyl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 6735955) has the molecular formula C20H17F2N3O3 and a molecular weight of 385.37 g/mol. Its IUPAC name is (2,6-difluorophenyl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name(2,6-difluorophenyl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID6735955
Molecular FormulaC20H17F2N3O3
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name(2,6-difluorophenyl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1c(F)cccc1F)N1CC=C(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C20H17F2N3O3/c21-15-4-3-5-16(22)14(15)12-28-20(27)24-10-8-13(9-11-24)25-18-7-2-1-6-17(18)23-19(25)26/h1-8H,9-12H2,(H,23,26)
InChIKeyMFGADPLMRUIVER-UHFFFAOYSA-N
XLogP3.49
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of (2,6-difluorophenyl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 6735955) is (2,6-difluorophenyl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for (2,6-difluorophenyl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for (2,6-difluorophenyl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is O=C(OCc1c(F)cccc1F)N1CC=C(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of (2,6-difluorophenyl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MFGADPLMRUIVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3/c21-15-4-3-5-16(22)14(15)12-28-20(27)24-10-8-13(9-11-24)25-18-7-2-1-6-17(18)23-19(25)26/h1-8H,9-12H2,(H,23,26).
What are the key properties of (2,6-difluorophenyl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
(2,6-difluorophenyl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 385.37 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 6735955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).