2-[[(3S,4R)-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole

C21H24FN3O2 — CID 75410711

IUPAC2-[[(3S,4R)-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
SMILESCOc1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccc(C)cc4[nH]3)C2)cc1
InChIInChI=1S/C21H24FN3O2/c1-14-3-8-18-19(9-14)24-21(23-18)13-27-20-12-25(11-17(20)22)10-15-4-6-16(26-2)7-5-15/h3-9,17,20H,10-13H2,1-2H3,(H,23,24)/t17-,20+/m1/s1
InChIKeyVTGCOMMDBJQWJS-XLIONFOSSA-N
MW369.44 g/mol
LogP3.62
Rot. Bonds6

About 2-[[(3S,4R)-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole

2-[[(3S,4R)-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole (PubChem CID 75410711) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[[(3S,4R)-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
PubChem CID75410711
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name2-[[(3S,4R)-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
SMILESCOc1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccc(C)cc4[nH]3)C2)cc1
InChIInChI=1S/C21H24FN3O2/c1-14-3-8-18-19(9-14)24-21(23-18)13-27-20-12-25(11-17(20)22)10-15-4-6-16(26-2)7-5-15/h3-9,17,20H,10-13H2,1-2H3,(H,23,24)/t17-,20+/m1/s1
InChIKeyVTGCOMMDBJQWJS-XLIONFOSSA-N
XLogP3.62
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole?
The IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole (CID 75410711) is 2-[[(3S,4R)-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole.
What is the SMILES notation for 2-[[(3S,4R)-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole?
The canonical SMILES for 2-[[(3S,4R)-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole is COc1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccc(C)cc4[nH]3)C2)cc1.
What is the InChIKey of 2-[[(3S,4R)-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole?
The InChIKey is VTGCOMMDBJQWJS-XLIONFOSSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-14-3-8-18-19(9-14)24-21(23-18)13-27-20-12-25(11-17(20)22)10-15-4-6-16(26-2)7-5-15/h3-9,17,20H,10-13H2,1-2H3,(H,23,24)/t17-,20+/m1/s1.
What are the key properties of 2-[[(3S,4R)-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole?
2-[[(3S,4R)-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole has a molecular weight of 369.44 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole is sourced from PubChem (CID 75410711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).