methyl 2-[[(3S,4R)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate

C22H21F4N3O3 — CID 75410793

IUPACmethyl 2-[[(3S,4R)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CO[C@H]3CN(Cc4ccc(C(F)(F)F)cc4)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C22H21F4N3O3/c1-31-21(30)14-4-7-17-18(8-14)28-20(27-17)12-32-19-11-29(10-16(19)23)9-13-2-5-15(6-3-13)22(24,25)26/h2-8,16,19H,9-12H2,1H3,(H,27,28)/t16-,19+/m1/s1
InChIKeyLVIJDVFEZBLVDQ-APWZRJJASA-N
MW451.42 g/mol
LogP4.11
Rot. Bonds6

About methyl 2-[[(3S,4R)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate

methyl 2-[[(3S,4R)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate (PubChem CID 75410793) has the molecular formula C22H21F4N3O3 and a molecular weight of 451.42 g/mol. Its IUPAC name is methyl 2-[[(3S,4R)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3S,4R)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
PubChem CID75410793
Molecular FormulaC22H21F4N3O3
Molecular Weight451.42 g/mol
Exact Mass451.15
IUPAC Namemethyl 2-[[(3S,4R)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CO[C@H]3CN(Cc4ccc(C(F)(F)F)cc4)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C22H21F4N3O3/c1-31-21(30)14-4-7-17-18(8-14)28-20(27-17)12-32-19-11-29(10-16(19)23)9-13-2-5-15(6-3-13)22(24,25)26/h2-8,16,19H,9-12H2,1H3,(H,27,28)/t16-,19+/m1/s1
InChIKeyLVIJDVFEZBLVDQ-APWZRJJASA-N
XLogP4.11
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 54.11
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)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[(3S,4R)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate (CID 75410793) is methyl 2-[[(3S,4R)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[(3S,4R)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[(3S,4R)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CO[C@H]3CN(Cc4ccc(C(F)(F)F)cc4)C[C@H]3F)[nH]c2c1.
What is the InChIKey of methyl 2-[[(3S,4R)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is LVIJDVFEZBLVDQ-APWZRJJASA-N. The full InChI is InChI=1S/C22H21F4N3O3/c1-31-21(30)14-4-7-17-18(8-14)28-20(27-17)12-32-19-11-29(10-16(19)23)9-13-2-5-15(6-3-13)22(24,25)26/h2-8,16,19H,9-12H2,1H3,(H,27,28)/t16-,19+/m1/s1.
What are the key properties of methyl 2-[[(3S,4R)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[[(3S,4R)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 451.42 g/mol, XLogP of 4.11, 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)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 75410793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).