2-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]benzonitrile

C20H19ClFN5 — CID 175959377

IUPAC2-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CC[C@@H](F)[C@H](N)C2)nc2ccc(Cl)cc21
InChIInChI=1S/C20H19ClFN5/c21-15-5-6-18-19(9-15)27(11-14-4-2-1-3-13(14)10-23)20(25-18)26-8-7-16(22)17(24)12-26/h1-6,9,16-17H,7-8,11-12,24H2/t16-,17-/m1/s1
InChIKeyCKNKUPDQCTXOEP-IAGOWNOFSA-N
MW383.86 g/mol
LogP3.49
Rot. Bonds3

About 2-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]benzonitrile

2-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]benzonitrile (PubChem CID 175959377) has the molecular formula C20H19ClFN5 and a molecular weight of 383.86 g/mol. Its IUPAC name is 2-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]benzonitrile
PubChem CID175959377
Molecular FormulaC20H19ClFN5
Molecular Weight383.86 g/mol
Exact Mass383.13
IUPAC Name2-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CC[C@@H](F)[C@H](N)C2)nc2ccc(Cl)cc21
InChIInChI=1S/C20H19ClFN5/c21-15-5-6-18-19(9-15)27(11-14-4-2-1-3-13(14)10-23)20(25-18)26-8-7-16(22)17(24)12-26/h1-6,9,16-17H,7-8,11-12,24H2/t16-,17-/m1/s1
InChIKeyCKNKUPDQCTXOEP-IAGOWNOFSA-N
XLogP3.49
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]benzonitrile (CID 175959377) is 2-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1c(N2CC[C@@H](F)[C@H](N)C2)nc2ccc(Cl)cc21.
What is the InChIKey of 2-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]benzonitrile?
The InChIKey is CKNKUPDQCTXOEP-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H19ClFN5/c21-15-5-6-18-19(9-15)27(11-14-4-2-1-3-13(14)10-23)20(25-18)26-8-7-16(22)17(24)12-26/h1-6,9,16-17H,7-8,11-12,24H2/t16-,17-/m1/s1.
What are the key properties of 2-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]benzonitrile?
2-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]benzonitrile has a molecular weight of 383.86 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 175959377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).