3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile;methyl formate

C29H29F2N5O2 — CID 143014567

IUPAC3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile;methyl formate
SMILESCN1CCC(CNc2nc3cc(F)c(F)cc3[nH]2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1.COC=O
InChIInChI=1S/C27H25F2N5.C2H4O2/c1-34-11-9-27(10-12-34,17-31-26-32-24-14-22(28)23(29)15-25(24)33-26)21-7-5-19(6-8-21)20-4-2-3-18(13-20)16-30;1-4-2-3/h2-8,13-15H,9-12,17H2,1H3,(H2,31,32,33);2H,1H3
InChIKeyUITZHEMIJQVMLM-UHFFFAOYSA-N
MW517.58 g/mol
LogP5.24
Rot. Bonds6

About 3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile;methyl formate

3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile;methyl formate (PubChem CID 143014567) has the molecular formula C29H29F2N5O2 and a molecular weight of 517.58 g/mol. Its IUPAC name is 3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile;methyl formate.

Molecular Properties

Compound Name3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile;methyl formate
PubChem CID143014567
Molecular FormulaC29H29F2N5O2
Molecular Weight517.58 g/mol
Exact Mass517.23
IUPAC Name3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile;methyl formate
SMILESCN1CCC(CNc2nc3cc(F)c(F)cc3[nH]2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1.COC=O
InChIInChI=1S/C27H25F2N5.C2H4O2/c1-34-11-9-27(10-12-34,17-31-26-32-24-14-22(28)23(29)15-25(24)33-26)21-7-5-19(6-8-21)20-4-2-3-18(13-20)16-30;1-4-2-3/h2-8,13-15H,9-12,17H2,1H3,(H2,31,32,33);2H,1H3
InChIKeyUITZHEMIJQVMLM-UHFFFAOYSA-N
XLogP5.24
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile
CID 143014568
3-[4-[1-(cyclopropylmethyl)-4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]piperidin-4-yl]phenyl]benzonitrile
CID 11352484
4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]-N-ethylpiperidine-1-carboxamide
CID 11410213
3-[4-(4-amino-1-methylpiperidin-4-yl)phenyl]benzonitrile
CID 142248145
3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methoxy]piperidin-4-yl]phenyl]benzonitrile
CID 67219173
3-[4-[[1-(cyclopropylmethyl)piperidin-4-ylidene]-(5,6-difluoro-1H-benzimidazol-2-yl)methyl]phenyl]benzonitrile
CID 11562056
6,7-difluoro-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]quinoxalin-2-amine
CID 166363927
3-[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]-N-(3,4-difluorophenyl)-2-methylpropanamide
CID 20608990
2-methylpropyl N-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate
CID 20779461
3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile;ethane
CID 143014558
1-(3,4-difluorophenyl)-3-[[1-methyl-4-(4-pyridin-3-ylphenyl)piperidin-4-yl]methyl]urea
CID 20779423
3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(5-hydroxypentyl)piperidin-4-yl]methyl]phenyl]benzonitrile
CID 11192244

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile;methyl formate?
The IUPAC name of 3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile;methyl formate (CID 143014567) is 3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile;methyl formate.
What is the SMILES notation for 3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile;methyl formate?
The canonical SMILES for 3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile;methyl formate is CN1CCC(CNc2nc3cc(F)c(F)cc3[nH]2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1.COC=O.
What is the InChIKey of 3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile;methyl formate?
The InChIKey is UITZHEMIJQVMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5.C2H4O2/c1-34-11-9-27(10-12-34,17-31-26-32-24-14-22(28)23(29)15-25(24)33-26)21-7-5-19(6-8-21)20-4-2-3-18(13-20)16-30;1-4-2-3/h2-8,13-15H,9-12,17H2,1H3,(H2,31,32,33);2H,1H3.
What are the key properties of 3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile;methyl formate?
3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile;methyl formate has a molecular weight of 517.58 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile;methyl formate is sourced from PubChem (CID 143014567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).