4-[[(3R,4S)-3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methoxy]pyrrolidin-1-yl]methyl]benzonitrile

C21H18F4N4O — CID 75410660

IUPAC4-[[(3R,4S)-3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methoxy]pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccc(C(F)(F)F)cc4[nH]3)C2)cc1
InChIInChI=1S/C21H18F4N4O/c22-16-10-29(9-14-3-1-13(8-26)2-4-14)11-19(16)30-12-20-27-17-6-5-15(21(23,24)25)7-18(17)28-20/h1-7,16,19H,9-12H2,(H,27,28)/t16-,19+/m1/s1
InChIKeyXNLBGWAPSBXQAA-APWZRJJASA-N
MW418.39 g/mol
LogP4.19
Rot. Bonds5

About 4-[[(3R,4S)-3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methoxy]pyrrolidin-1-yl]methyl]benzonitrile

4-[[(3R,4S)-3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methoxy]pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 75410660) has the molecular formula C21H18F4N4O and a molecular weight of 418.39 g/mol. Its IUPAC name is 4-[[(3R,4S)-3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methoxy]pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3R,4S)-3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methoxy]pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID75410660
Molecular FormulaC21H18F4N4O
Molecular Weight418.39 g/mol
Exact Mass418.14
IUPAC Name4-[[(3R,4S)-3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methoxy]pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccc(C(F)(F)F)cc4[nH]3)C2)cc1
InChIInChI=1S/C21H18F4N4O/c22-16-10-29(9-14-3-1-13(8-26)2-4-14)11-19(16)30-12-20-27-17-6-5-15(21(23,24)25)7-18(17)28-20/h1-7,16,19H,9-12H2,(H,27,28)/t16-,19+/m1/s1
InChIKeyXNLBGWAPSBXQAA-APWZRJJASA-N
XLogP4.19
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4S)-3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methoxy]pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(3R,4S)-3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methoxy]pyrrolidin-1-yl]methyl]benzonitrile (CID 75410660) is 4-[[(3R,4S)-3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methoxy]pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3R,4S)-3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methoxy]pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(3R,4S)-3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methoxy]pyrrolidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccc(C(F)(F)F)cc4[nH]3)C2)cc1.
What is the InChIKey of 4-[[(3R,4S)-3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methoxy]pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is XNLBGWAPSBXQAA-APWZRJJASA-N. The full InChI is InChI=1S/C21H18F4N4O/c22-16-10-29(9-14-3-1-13(8-26)2-4-14)11-19(16)30-12-20-27-17-6-5-15(21(23,24)25)7-18(17)28-20/h1-7,16,19H,9-12H2,(H,27,28)/t16-,19+/m1/s1.
What are the key properties of 4-[[(3R,4S)-3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methoxy]pyrrolidin-1-yl]methyl]benzonitrile?
4-[[(3R,4S)-3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methoxy]pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 418.39 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4S)-3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methoxy]pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 75410660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).