3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile;ethane

C33H36ClFN4O — CID 143014558

IUPAC3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile;ethane
SMILESCC.N#Cc1cccc(-c2ccc(C(OCc3nc4cc(Cl)c(F)cc4[nH]3)C3CCN(CC4CC4)CC3)cc2)c1
InChIInChI=1S/C31H30ClFN4O.C2H6/c32-26-15-28-29(16-27(26)33)36-30(35-28)19-38-31(24-10-12-37(13-11-24)18-20-4-5-20)23-8-6-22(7-9-23)25-3-1-2-21(14-25)17-34;1-2/h1-3,6-9,14-16,20,24,31H,4-5,10-13,18-19H2,(H,35,36);1-2H3
InChIKeyCUHNYCZNXYCNMZ-UHFFFAOYSA-N
MW559.13 g/mol
LogP8.30
Rot. Bonds8

About 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile;ethane

3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile;ethane (PubChem CID 143014558) has the molecular formula C33H36ClFN4O and a molecular weight of 559.13 g/mol. Its IUPAC name is 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile;ethane.

Molecular Properties

Compound Name3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile;ethane
PubChem CID143014558
Molecular FormulaC33H36ClFN4O
Molecular Weight559.13 g/mol
Exact Mass558.26
IUPAC Name3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile;ethane
SMILESCC.N#Cc1cccc(-c2ccc(C(OCc3nc4cc(Cl)c(F)cc4[nH]3)C3CCN(CC4CC4)CC3)cc2)c1
InChIInChI=1S/C31H30ClFN4O.C2H6/c32-26-15-28-29(16-27(26)33)36-30(35-28)19-38-31(24-10-12-37(13-11-24)18-20-4-5-20)23-8-6-22(7-9-23)25-3-1-2-21(14-25)17-34;1-2/h1-3,6-9,14-16,20,24,31H,4-5,10-13,18-19H2,(H,35,36);1-2H3
InChIKeyCUHNYCZNXYCNMZ-UHFFFAOYSA-N
XLogP8.30
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.13
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile;ethane with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(5-hydroxypentyl)piperidin-4-yl]methyl]phenyl]benzonitrile
CID 11192244
3-[4-[[1-(cyclopropylmethyl)piperidin-4-ylidene]-(5,6-difluoro-1H-benzimidazol-2-yl)methyl]phenyl]benzonitrile
CID 11562056
tert-butyl 4-[[4-(3-cyanophenyl)phenyl]-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 11365345
3-[4-[1-(cyclopropylmethyl)-4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]piperidin-4-yl]phenyl]benzonitrile
CID 11352484
3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methoxy]piperidin-4-yl]phenyl]benzonitrile
CID 67219173
1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]urea
CID 20792864
1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl]urea
CID 20792865
3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile
CID 143014568
3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile;methyl formate
CID 143014567
3-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)-piperidin-4-ylidenemethyl]phenyl]benzonitrile
CID 11655508
[2-[4-(3-cyanophenyl)phenyl]-2-(1-ethylpiperidin-4-yl)ethyl] N-(3,5-dichlorophenyl)carbamate
CID 20792824
4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]-N-ethylpiperidine-1-carboxamide
CID 11410213

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile;ethane?
The IUPAC name of 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile;ethane (CID 143014558) is 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile;ethane.
What is the SMILES notation for 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile;ethane?
The canonical SMILES for 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile;ethane is CC.N#Cc1cccc(-c2ccc(C(OCc3nc4cc(Cl)c(F)cc4[nH]3)C3CCN(CC4CC4)CC3)cc2)c1.
What is the InChIKey of 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile;ethane?
The InChIKey is CUHNYCZNXYCNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN4O.C2H6/c32-26-15-28-29(16-27(26)33)36-30(35-28)19-38-31(24-10-12-37(13-11-24)18-20-4-5-20)23-8-6-22(7-9-23)25-3-1-2-21(14-25)17-34;1-2/h1-3,6-9,14-16,20,24,31H,4-5,10-13,18-19H2,(H,35,36);1-2H3.
What are the key properties of 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile;ethane?
3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile;ethane has a molecular weight of 559.13 g/mol, XLogP of 8.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile;ethane is sourced from PubChem (CID 143014558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).