N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(3-fluorophenyl)ethyl]butanediamide

C27H35ClFN3O2 — CID 66621288

IUPACN'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(3-fluorophenyl)ethyl]butanediamide
SMILESCN(C)C1(Cc2cccc(Cl)c2)CCC(NC(=O)CCC(=O)NCCc2cccc(F)c2)CC1
InChIInChI=1S/C27H35ClFN3O2/c1-32(2)27(19-21-6-3-7-22(28)17-21)14-11-24(12-15-27)31-26(34)10-9-25(33)30-16-13-20-5-4-8-23(29)18-20/h3-8,17-18,24H,9-16,19H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyYRHMGDSGERKPSZ-UHFFFAOYSA-N
MW488.05 g/mol
LogP4.52
Rot. Bonds10

About N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(3-fluorophenyl)ethyl]butanediamide

N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(3-fluorophenyl)ethyl]butanediamide (PubChem CID 66621288) has the molecular formula C27H35ClFN3O2 and a molecular weight of 488.05 g/mol. Its IUPAC name is N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(3-fluorophenyl)ethyl]butanediamide.

Molecular Properties

Compound NameN'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(3-fluorophenyl)ethyl]butanediamide
PubChem CID66621288
Molecular FormulaC27H35ClFN3O2
Molecular Weight488.05 g/mol
Exact Mass487.24
IUPAC NameN'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(3-fluorophenyl)ethyl]butanediamide
SMILESCN(C)C1(Cc2cccc(Cl)c2)CCC(NC(=O)CCC(=O)NCCc2cccc(F)c2)CC1
InChIInChI=1S/C27H35ClFN3O2/c1-32(2)27(19-21-6-3-7-22(28)17-21)14-11-24(12-15-27)31-26(34)10-9-25(33)30-16-13-20-5-4-8-23(29)18-20/h3-8,17-18,24H,9-16,19H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyYRHMGDSGERKPSZ-UHFFFAOYSA-N
XLogP4.52
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.05
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(3-fluorophenyl)ethyl]butanediamide 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

N-[2-(4-chlorophenyl)ethyl]-N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]butanediamide
CID 66621254
N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-(3-phenylbutyl)butanediamide
CID 69453938
N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-(4-fluorophenyl)ethyl]butanediamide
CID 11503701
N'-benzyl-N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-methylbutanediamide
CID 66621119
4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-4-oxobutanamide;N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[2-(3-fluorophenyl)ethyl]butanediamide;N-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutanamide
CID 87787813
N-(2-benzylsulfanylethyl)-N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]butanediamide;N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[(2,4-difluorophenyl)methyl]butanediamide
CID 159097138
N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(4-phenoxyphenyl)ethyl]butanediamide;N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(2,3-dimethylphenyl)methyl]butanediamide
CID 87788185
N,N'-bis[2-(3-chlorophenyl)ethyl]butanediamide
CID 2166305
N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-[(2-fluorophenyl)methyl]-N'-(furan-2-ylmethyl)butanediamide
CID 66620858
N'-benzyl-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N'-methylbutanediamide;N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[(3,5-difluorophenyl)methyl]butanediamide;N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-oxo-4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)butanamide;N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[2-(4-fluorophenyl)ethyl]butanediamide
CID 173160930
N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanediamide
CID 87617114
N-cyclopentyl-3-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]propanamide
CID 111396207

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(3-fluorophenyl)ethyl]butanediamide?
The IUPAC name of N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(3-fluorophenyl)ethyl]butanediamide (CID 66621288) is N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(3-fluorophenyl)ethyl]butanediamide.
What is the SMILES notation for N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(3-fluorophenyl)ethyl]butanediamide?
The canonical SMILES for N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(3-fluorophenyl)ethyl]butanediamide is CN(C)C1(Cc2cccc(Cl)c2)CCC(NC(=O)CCC(=O)NCCc2cccc(F)c2)CC1.
What is the InChIKey of N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(3-fluorophenyl)ethyl]butanediamide?
The InChIKey is YRHMGDSGERKPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClFN3O2/c1-32(2)27(19-21-6-3-7-22(28)17-21)14-11-24(12-15-27)31-26(34)10-9-25(33)30-16-13-20-5-4-8-23(29)18-20/h3-8,17-18,24H,9-16,19H2,1-2H3,(H,30,33)(H,31,34).
What are the key properties of N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(3-fluorophenyl)ethyl]butanediamide?
N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(3-fluorophenyl)ethyl]butanediamide has a molecular weight of 488.05 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(3-fluorophenyl)ethyl]butanediamide is sourced from PubChem (CID 66621288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).