methyl 2-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-fluoropyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate

C21H21ClFN3O3 — CID 75410783

IUPACmethyl 2-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-fluoropyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CO[C@H]3CN(Cc4ccc(Cl)cc4)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C21H21ClFN3O3/c1-28-21(27)14-4-7-17-18(8-14)25-20(24-17)12-29-19-11-26(10-16(19)23)9-13-2-5-15(22)6-3-13/h2-8,16,19H,9-12H2,1H3,(H,24,25)/t16-,19+/m1/s1
InChIKeyCPCFJNQTGBWBHN-APWZRJJASA-N
MW417.87 g/mol
LogP3.74
Rot. Bonds6

About methyl 2-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-fluoropyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate

methyl 2-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-fluoropyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate (PubChem CID 75410783) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is methyl 2-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-fluoropyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-fluoropyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
PubChem CID75410783
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC Namemethyl 2-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-fluoropyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CO[C@H]3CN(Cc4ccc(Cl)cc4)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C21H21ClFN3O3/c1-28-21(27)14-4-7-17-18(8-14)25-20(24-17)12-29-19-11-26(10-16(19)23)9-13-2-5-15(22)6-3-13/h2-8,16,19H,9-12H2,1H3,(H,24,25)/t16-,19+/m1/s1
InChIKeyCPCFJNQTGBWBHN-APWZRJJASA-N
XLogP3.74
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-fluoropyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-fluoropyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate (CID 75410783) is methyl 2-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-fluoropyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-fluoropyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-fluoropyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CO[C@H]3CN(Cc4ccc(Cl)cc4)C[C@H]3F)[nH]c2c1.
What is the InChIKey of methyl 2-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-fluoropyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is CPCFJNQTGBWBHN-APWZRJJASA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c1-28-21(27)14-4-7-17-18(8-14)25-20(24-17)12-29-19-11-26(10-16(19)23)9-13-2-5-15(22)6-3-13/h2-8,16,19H,9-12H2,1H3,(H,24,25)/t16-,19+/m1/s1.
What are the key properties of methyl 2-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-fluoropyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-fluoropyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 417.87 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-fluoropyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 75410783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).