4-[[2-(3-amino-4,4-difluoropiperidin-1-yl)benzimidazol-1-yl]methyl]benzonitrile

C20H19F2N5 — CID 155143042

IUPAC4-[[2-(3-amino-4,4-difluoropiperidin-1-yl)benzimidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(N3CCC(F)(F)C(N)C3)nc3ccccc32)cc1
InChIInChI=1S/C20H19F2N5/c21-20(22)9-10-26(13-18(20)24)19-25-16-3-1-2-4-17(16)27(19)12-15-7-5-14(11-23)6-8-15/h1-8,18H,9-10,12-13,24H2
InChIKeyDGQNGUVLFJFGDP-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.13
Rot. Bonds3

About 4-[[2-(3-amino-4,4-difluoropiperidin-1-yl)benzimidazol-1-yl]methyl]benzonitrile

4-[[2-(3-amino-4,4-difluoropiperidin-1-yl)benzimidazol-1-yl]methyl]benzonitrile (PubChem CID 155143042) has the molecular formula C20H19F2N5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 4-[[2-(3-amino-4,4-difluoropiperidin-1-yl)benzimidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(3-amino-4,4-difluoropiperidin-1-yl)benzimidazol-1-yl]methyl]benzonitrile
PubChem CID155143042
Molecular FormulaC20H19F2N5
Molecular Weight367.40 g/mol
Exact Mass367.16
IUPAC Name4-[[2-(3-amino-4,4-difluoropiperidin-1-yl)benzimidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(N3CCC(F)(F)C(N)C3)nc3ccccc32)cc1
InChIInChI=1S/C20H19F2N5/c21-20(22)9-10-26(13-18(20)24)19-25-16-3-1-2-4-17(16)27(19)12-15-7-5-14(11-23)6-8-15/h1-8,18H,9-10,12-13,24H2
InChIKeyDGQNGUVLFJFGDP-UHFFFAOYSA-N
XLogP3.13
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-cyano-2-pyridinyl)methyl]benzimidazole-5-carbonitrile
CID 154635697
4-[[2-[(3S)-3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile
CID 154696767
6-[[2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-5-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile
CID 154696651
4-[[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile
CID 97169609
5-[[2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]pyrazine-2-carbonitrile
CID 150810009
6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]benzimidazol-1-yl]methyl]pyridine-3-carbonitrile
CID 138562492
4-[[2-(2-phenylethyl)benzimidazol-1-yl]methyl]benzonitrile
CID 39148178
tert-butyl N-[[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 71632313
2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile
CID 154635645
4-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]benzonitrile
CID 155143026
(3S)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-ol
CID 97114323
1-[1-[(4-chloro-3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155142908

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-amino-4,4-difluoropiperidin-1-yl)benzimidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-(3-amino-4,4-difluoropiperidin-1-yl)benzimidazol-1-yl]methyl]benzonitrile (CID 155143042) is 4-[[2-(3-amino-4,4-difluoropiperidin-1-yl)benzimidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-(3-amino-4,4-difluoropiperidin-1-yl)benzimidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-(3-amino-4,4-difluoropiperidin-1-yl)benzimidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2c(N3CCC(F)(F)C(N)C3)nc3ccccc32)cc1.
What is the InChIKey of 4-[[2-(3-amino-4,4-difluoropiperidin-1-yl)benzimidazol-1-yl]methyl]benzonitrile?
The InChIKey is DGQNGUVLFJFGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5/c21-20(22)9-10-26(13-18(20)24)19-25-16-3-1-2-4-17(16)27(19)12-15-7-5-14(11-23)6-8-15/h1-8,18H,9-10,12-13,24H2.
What are the key properties of 4-[[2-(3-amino-4,4-difluoropiperidin-1-yl)benzimidazol-1-yl]methyl]benzonitrile?
4-[[2-(3-amino-4,4-difluoropiperidin-1-yl)benzimidazol-1-yl]methyl]benzonitrile has a molecular weight of 367.40 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-amino-4,4-difluoropiperidin-1-yl)benzimidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 155143042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).