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

C31H37ClFN3O3 — CID 66620858

IUPACN-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-[(2-fluorophenyl)methyl]-N'-(furan-2-ylmethyl)butanediamide
SMILESCN(C)C1(Cc2cccc(Cl)c2)CCC(NC(=O)CCC(=O)N(Cc2ccco2)Cc2ccccc2F)CC1
InChIInChI=1S/C31H37ClFN3O3/c1-35(2)31(20-23-7-5-9-25(32)19-23)16-14-26(15-17-31)34-29(37)12-13-30(38)36(22-27-10-6-18-39-27)21-24-8-3-4-11-28(24)33/h3-11,18-19,26H,12-17,20-22H2,1-2H3,(H,34,37)
InChIKeyZCYZOXNLESJEKE-UHFFFAOYSA-N
MW554.11 g/mol
LogP5.98
Rot. Bonds11

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

N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-[(2-fluorophenyl)methyl]-N'-(furan-2-ylmethyl)butanediamide (PubChem CID 66620858) has the molecular formula C31H37ClFN3O3 and a molecular weight of 554.11 g/mol. Its IUPAC name is N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-[(2-fluorophenyl)methyl]-N'-(furan-2-ylmethyl)butanediamide.

Molecular Properties

Compound NameN-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-[(2-fluorophenyl)methyl]-N'-(furan-2-ylmethyl)butanediamide
PubChem CID66620858
Molecular FormulaC31H37ClFN3O3
Molecular Weight554.11 g/mol
Exact Mass553.25
IUPAC NameN-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-[(2-fluorophenyl)methyl]-N'-(furan-2-ylmethyl)butanediamide
SMILESCN(C)C1(Cc2cccc(Cl)c2)CCC(NC(=O)CCC(=O)N(Cc2ccco2)Cc2ccccc2F)CC1
InChIInChI=1S/C31H37ClFN3O3/c1-35(2)31(20-23-7-5-9-25(32)19-23)16-14-26(15-17-31)34-29(37)12-13-30(38)36(22-27-10-6-18-39-27)21-24-8-3-4-11-28(24)33/h3-11,18-19,26H,12-17,20-22H2,1-2H3,(H,34,37)
InChIKeyZCYZOXNLESJEKE-UHFFFAOYSA-N
XLogP5.98
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.11
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-benzyl-N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-methylbutanediamide
CID 66621119
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-[2-(3-fluorophenyl)ethyl]butanediamide
CID 66621288
2-(3-chlorophenoxy)-N-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 19120272
N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-(3-phenylbutyl)butanediamide
CID 69453938
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-cyclopropyl-4-[[(2-fluorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]benzamide
CID 30891357
2-[(3-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-cyclohexylpropanamide
CID 133247358
2-[[4-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 68903855
2-(3-chlorophenoxy)-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]acetamide
CID 11676011
N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-2-(propan-2-ylideneamino)oxypropanamide
CID 87461798
2-[[2-(3-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177278

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-[(2-fluorophenyl)methyl]-N'-(furan-2-ylmethyl)butanediamide?
The IUPAC name of N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-[(2-fluorophenyl)methyl]-N'-(furan-2-ylmethyl)butanediamide (CID 66620858) is N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-[(2-fluorophenyl)methyl]-N'-(furan-2-ylmethyl)butanediamide.
What is the SMILES notation for N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-[(2-fluorophenyl)methyl]-N'-(furan-2-ylmethyl)butanediamide?
The canonical SMILES for N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-[(2-fluorophenyl)methyl]-N'-(furan-2-ylmethyl)butanediamide is CN(C)C1(Cc2cccc(Cl)c2)CCC(NC(=O)CCC(=O)N(Cc2ccco2)Cc2ccccc2F)CC1.
What is the InChIKey of N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-[(2-fluorophenyl)methyl]-N'-(furan-2-ylmethyl)butanediamide?
The InChIKey is ZCYZOXNLESJEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClFN3O3/c1-35(2)31(20-23-7-5-9-25(32)19-23)16-14-26(15-17-31)34-29(37)12-13-30(38)36(22-27-10-6-18-39-27)21-24-8-3-4-11-28(24)33/h3-11,18-19,26H,12-17,20-22H2,1-2H3,(H,34,37).
What are the key properties of N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-[(2-fluorophenyl)methyl]-N'-(furan-2-ylmethyl)butanediamide?
N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-[(2-fluorophenyl)methyl]-N'-(furan-2-ylmethyl)butanediamide has a molecular weight of 554.11 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-[(2-fluorophenyl)methyl]-N'-(furan-2-ylmethyl)butanediamide is sourced from PubChem (CID 66620858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).