2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide

C36H31Cl2N3O2S — CID 10197028

IUPAC2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
SMILESCc1c(CN2CCC(OCC(=O)Nc3cc(Cl)cc(Cl)c3)(c3ccc(-c4cccc(C#N)c4)cc3)CC2)sc2ccccc12
InChIInChI=1S/C36H31Cl2N3O2S/c1-24-32-7-2-3-8-33(32)44-34(24)22-41-15-13-36(14-16-41,43-23-35(42)40-31-19-29(37)18-30(38)20-31)28-11-9-26(10-12-28)27-6-4-5-25(17-27)21-39/h2-12,17-20H,13-16,22-23H2,1H3,(H,40,42)
InChIKeyAYONMDNIECLCFY-UHFFFAOYSA-N
MW640.64 g/mol
LogP9.20
Rot. Bonds8

About 2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide

2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide (PubChem CID 10197028) has the molecular formula C36H31Cl2N3O2S and a molecular weight of 640.64 g/mol. Its IUPAC name is 2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
PubChem CID10197028
Molecular FormulaC36H31Cl2N3O2S
Molecular Weight640.64 g/mol
Exact Mass639.15
IUPAC Name2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
SMILESCc1c(CN2CCC(OCC(=O)Nc3cc(Cl)cc(Cl)c3)(c3ccc(-c4cccc(C#N)c4)cc3)CC2)sc2ccccc12
InChIInChI=1S/C36H31Cl2N3O2S/c1-24-32-7-2-3-8-33(32)44-34(24)22-41-15-13-36(14-16-41,43-23-35(42)40-31-19-29(37)18-30(38)20-31)28-11-9-26(10-12-28)27-6-4-5-25(17-27)21-39/h2-12,17-20H,13-16,22-23H2,1H3,(H,40,42)
InChIKeyAYONMDNIECLCFY-UHFFFAOYSA-N
XLogP9.20
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.64
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
CID 10240226
2-[4-[4-(3-cyanophenyl)phenyl]-1-(1H-indol-3-ylmethyl)piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
CID 20608945
methyl 4-[[4-[4-(3-cyanophenyl)phenyl]-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]piperidin-1-yl]methyl]benzoate
CID 10240193
2-[1-(1-benzothiophen-3-ylmethyl)-4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide;2-[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide;2-[4-[4-(3-cyanophenyl)phenyl]-1-[(1-methylindol-3-yl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
CID 160713997
2-[1-(4-acetylcyclohexyl)-4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
CID 20608932
2-[4-[4-(3-cyanophenyl)phenyl]-1-[3-(trifluoromethyl)cyclohexyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
CID 20608953
2-[1-(cyclopropylmethyl)-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
CID 20608944
2-[[4-[4-(3-cyanophenyl)phenyl]-1-(thian-4-yl)piperidin-4-yl]amino]-N-(3,5-dichlorophenyl)acetamide
CID 59107070
tert-butyl 4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-4-[4-(3-isocyanophenyl)phenyl]piperidine-1-carboxylate
CID 20609031
1-[[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 70906882
2-[6-(3-cyanophenyl)-1'-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 11756387
N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide
CID 10143421

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide?
The IUPAC name of 2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide (CID 10197028) is 2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide?
The canonical SMILES for 2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide is Cc1c(CN2CCC(OCC(=O)Nc3cc(Cl)cc(Cl)c3)(c3ccc(-c4cccc(C#N)c4)cc3)CC2)sc2ccccc12.
What is the InChIKey of 2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide?
The InChIKey is AYONMDNIECLCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31Cl2N3O2S/c1-24-32-7-2-3-8-33(32)44-34(24)22-41-15-13-36(14-16-41,43-23-35(42)40-31-19-29(37)18-30(38)20-31)28-11-9-26(10-12-28)27-6-4-5-25(17-27)21-39/h2-12,17-20H,13-16,22-23H2,1H3,(H,40,42).
What are the key properties of 2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide?
2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide has a molecular weight of 640.64 g/mol, XLogP of 9.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide is sourced from PubChem (CID 10197028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).