2-[[(3S,4R)-4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole

C21H23F2N3O — CID 75410750

IUPAC2-[[(3S,4R)-4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
SMILESCc1cc2nc(CO[C@H]3CN(Cc4ccccc4F)C[C@H]3F)[nH]c2cc1C
InChIInChI=1S/C21H23F2N3O/c1-13-7-18-19(8-14(13)2)25-21(24-18)12-27-20-11-26(10-17(20)23)9-15-5-3-4-6-16(15)22/h3-8,17,20H,9-12H2,1-2H3,(H,24,25)/t17-,20+/m1/s1
InChIKeyUYWHQOKGJZEVPP-XLIONFOSSA-N
MW371.43 g/mol
LogP4.06
Rot. Bonds5

About 2-[[(3S,4R)-4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole

2-[[(3S,4R)-4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole (PubChem CID 75410750) has the molecular formula C21H23F2N3O and a molecular weight of 371.43 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[[(3S,4R)-4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
PubChem CID75410750
Molecular FormulaC21H23F2N3O
Molecular Weight371.43 g/mol
Exact Mass371.18
IUPAC Name2-[[(3S,4R)-4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
SMILESCc1cc2nc(CO[C@H]3CN(Cc4ccccc4F)C[C@H]3F)[nH]c2cc1C
InChIInChI=1S/C21H23F2N3O/c1-13-7-18-19(8-14(13)2)25-21(24-18)12-27-20-11-26(10-17(20)23)9-15-5-3-4-6-16(15)22/h3-8,17,20H,9-12H2,1-2H3,(H,24,25)/t17-,20+/m1/s1
InChIKeyUYWHQOKGJZEVPP-XLIONFOSSA-N
XLogP4.06
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 3160407
CID 3160407
CID 950737
CID 950737
CID 294846
CID 294846
CID 25071620
CID 25071620
CID 653921
CID 653921
CID 294857
CID 294857
CID 11301655
CID 11301655
CID 57402315
CID 57402315
CID 6303338
CID 6303338
CID 19964406
CID 19964406
CID 25072242
CID 25072242
CID 44407770
CID 44407770

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole?
The IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole (CID 75410750) is 2-[[(3S,4R)-4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole.
What is the SMILES notation for 2-[[(3S,4R)-4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole?
The canonical SMILES for 2-[[(3S,4R)-4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole is Cc1cc2nc(CO[C@H]3CN(Cc4ccccc4F)C[C@H]3F)[nH]c2cc1C.
What is the InChIKey of 2-[[(3S,4R)-4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole?
The InChIKey is UYWHQOKGJZEVPP-XLIONFOSSA-N. The full InChI is InChI=1S/C21H23F2N3O/c1-13-7-18-19(8-14(13)2)25-21(24-18)12-27-20-11-26(10-17(20)23)9-15-5-3-4-6-16(15)22/h3-8,17,20H,9-12H2,1-2H3,(H,24,25)/t17-,20+/m1/s1.
What are the key properties of 2-[[(3S,4R)-4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole?
2-[[(3S,4R)-4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole has a molecular weight of 371.43 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole is sourced from PubChem (CID 75410750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).