methyl 4-[[4-[4-(3-cyanophenyl)phenyl]-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]piperidin-1-yl]methyl]benzoate

C35H31Cl2N3O4 — CID 10240193

IUPACmethyl 4-[[4-[4-(3-cyanophenyl)phenyl]-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(OCC(=O)Nc3cc(Cl)cc(Cl)c3)(c3ccc(-c4cccc(C#N)c4)cc3)CC2)cc1
InChIInChI=1S/C35H31Cl2N3O4/c1-43-34(42)27-7-5-24(6-8-27)22-40-15-13-35(14-16-40,44-23-33(41)39-32-19-30(36)18-31(37)20-32)29-11-9-26(10-12-29)28-4-2-3-25(17-28)21-38/h2-12,17-20H,13-16,22-23H2,1H3,(H,39,41)
InChIKeyUBZTVDZHBPRAQN-UHFFFAOYSA-N
MW628.56 g/mol
LogP7.47
Rot. Bonds9

About methyl 4-[[4-[4-(3-cyanophenyl)phenyl]-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]piperidin-1-yl]methyl]benzoate

methyl 4-[[4-[4-(3-cyanophenyl)phenyl]-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]piperidin-1-yl]methyl]benzoate (PubChem CID 10240193) has the molecular formula C35H31Cl2N3O4 and a molecular weight of 628.56 g/mol. Its IUPAC name is methyl 4-[[4-[4-(3-cyanophenyl)phenyl]-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[4-(3-cyanophenyl)phenyl]-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]piperidin-1-yl]methyl]benzoate
PubChem CID10240193
Molecular FormulaC35H31Cl2N3O4
Molecular Weight628.56 g/mol
Exact Mass627.17
IUPAC Namemethyl 4-[[4-[4-(3-cyanophenyl)phenyl]-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(OCC(=O)Nc3cc(Cl)cc(Cl)c3)(c3ccc(-c4cccc(C#N)c4)cc3)CC2)cc1
InChIInChI=1S/C35H31Cl2N3O4/c1-43-34(42)27-7-5-24(6-8-27)22-40-15-13-35(14-16-40,44-23-33(41)39-32-19-30(36)18-31(37)20-32)29-11-9-26(10-12-29)28-4-2-3-25(17-28)21-38/h2-12,17-20H,13-16,22-23H2,1H3,(H,39,41)
InChIKeyUBZTVDZHBPRAQN-UHFFFAOYSA-N
XLogP7.47
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.56
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
CID 10197028
2-[4-[4-(3-cyanophenyl)phenyl]-1-(1H-indol-3-ylmethyl)piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
CID 20608945
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-(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-(cyclopropylmethyl)-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
CID 20608944
tert-butyl 4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-4-[4-(3-isocyanophenyl)phenyl]piperidine-1-carboxylate
CID 20609031
N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide
CID 10143421
2-[[4-[4-(3-cyanophenyl)phenyl]-1-(thian-4-yl)piperidin-4-yl]amino]-N-(3,5-dichlorophenyl)acetamide
CID 59107070
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[4-(3-cyanophenyl)phenyl]-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[4-(3-cyanophenyl)phenyl]-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]piperidin-1-yl]methyl]benzoate (CID 10240193) is methyl 4-[[4-[4-(3-cyanophenyl)phenyl]-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[4-(3-cyanophenyl)phenyl]-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[4-(3-cyanophenyl)phenyl]-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC(OCC(=O)Nc3cc(Cl)cc(Cl)c3)(c3ccc(-c4cccc(C#N)c4)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-[4-(3-cyanophenyl)phenyl]-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]piperidin-1-yl]methyl]benzoate?
The InChIKey is UBZTVDZHBPRAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Cl2N3O4/c1-43-34(42)27-7-5-24(6-8-27)22-40-15-13-35(14-16-40,44-23-33(41)39-32-19-30(36)18-31(37)20-32)29-11-9-26(10-12-29)28-4-2-3-25(17-28)21-38/h2-12,17-20H,13-16,22-23H2,1H3,(H,39,41).
What are the key properties of methyl 4-[[4-[4-(3-cyanophenyl)phenyl]-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]piperidin-1-yl]methyl]benzoate?
methyl 4-[[4-[4-(3-cyanophenyl)phenyl]-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]piperidin-1-yl]methyl]benzoate has a molecular weight of 628.56 g/mol, XLogP of 7.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[4-(3-cyanophenyl)phenyl]-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 10240193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).