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

C33H27Cl4N3O2 — CID 10240226

IUPAC2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
SMILESN#Cc1cccc(-c2ccc(C3(OCC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(Cc4cc(Cl)cc(Cl)c4)CC3)cc2)c1
InChIInChI=1S/C33H27Cl4N3O2/c34-27-13-23(14-28(35)15-27)20-40-10-8-33(9-11-40,42-21-32(41)39-31-17-29(36)16-30(37)18-31)26-6-4-24(5-7-26)25-3-1-2-22(12-25)19-38/h1-7,12-18H,8-11,20-21H2,(H,39,41)
InChIKeyMYDVSFXPQFPRTQ-UHFFFAOYSA-N
MW639.41 g/mol
LogP8.99
Rot. Bonds8

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

2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide (PubChem CID 10240226) has the molecular formula C33H27Cl4N3O2 and a molecular weight of 639.41 g/mol. Its IUPAC name is 2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
PubChem CID10240226
Molecular FormulaC33H27Cl4N3O2
Molecular Weight639.41 g/mol
Exact Mass637.09
IUPAC Name2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
SMILESN#Cc1cccc(-c2ccc(C3(OCC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(Cc4cc(Cl)cc(Cl)c4)CC3)cc2)c1
InChIInChI=1S/C33H27Cl4N3O2/c34-27-13-23(14-28(35)15-27)20-40-10-8-33(9-11-40,42-21-32(41)39-31-17-29(36)16-30(37)18-31)26-6-4-24(5-7-26)25-3-1-2-22(12-25)19-38/h1-7,12-18H,8-11,20-21H2,(H,39,41)
InChIKeyMYDVSFXPQFPRTQ-UHFFFAOYSA-N
XLogP8.99
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.41
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[4-[4-(3-cyanophenyl)phenyl]-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]piperidin-1-yl]methyl]benzoate
CID 10240193
2-[4-[4-(3-cyanophenyl)phenyl]-1-(1H-indol-3-ylmethyl)piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
CID 20608945
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-[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
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(3-cyanophenyl)acetamide
CID 55362309
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
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-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide?
The IUPAC name of 2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide (CID 10240226) is 2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide?
The canonical SMILES for 2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide is N#Cc1cccc(-c2ccc(C3(OCC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(Cc4cc(Cl)cc(Cl)c4)CC3)cc2)c1.
What is the InChIKey of 2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide?
The InChIKey is MYDVSFXPQFPRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27Cl4N3O2/c34-27-13-23(14-28(35)15-27)20-40-10-8-33(9-11-40,42-21-32(41)39-31-17-29(36)16-30(37)18-31)26-6-4-24(5-7-26)25-3-1-2-22(12-25)19-38/h1-7,12-18H,8-11,20-21H2,(H,39,41).
What are the key properties of 2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide?
2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide has a molecular weight of 639.41 g/mol, XLogP of 8.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide is sourced from PubChem (CID 10240226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).