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

C33H32Cl2F3N3O2 — CID 20608953

IUPAC2-[4-[4-(3-cyanophenyl)phenyl]-1-[3-(trifluoromethyl)cyclohexyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
SMILESN#Cc1cccc(-c2ccc(C3(OCC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(C4CCCC(C(F)(F)F)C4)CC3)cc2)c1
InChIInChI=1S/C33H32Cl2F3N3O2/c34-27-17-28(35)19-29(18-27)40-31(42)21-43-32(25-9-7-23(8-10-25)24-4-1-3-22(15-24)20-39)11-13-41(14-12-32)30-6-2-5-26(16-30)33(36,37)38/h1,3-4,7-10,15,17-19,26,30H,2,5-6,11-14,16,21H2,(H,40,42)
InChIKeyXYGKRWVEMOBZAC-UHFFFAOYSA-N
MW630.54 g/mol
LogP8.60
Rot. Bonds7

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

2-[4-[4-(3-cyanophenyl)phenyl]-1-[3-(trifluoromethyl)cyclohexyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide (PubChem CID 20608953) has the molecular formula C33H32Cl2F3N3O2 and a molecular weight of 630.54 g/mol. Its IUPAC name is 2-[4-[4-(3-cyanophenyl)phenyl]-1-[3-(trifluoromethyl)cyclohexyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[4-(3-cyanophenyl)phenyl]-1-[3-(trifluoromethyl)cyclohexyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
PubChem CID20608953
Molecular FormulaC33H32Cl2F3N3O2
Molecular Weight630.54 g/mol
Exact Mass629.18
IUPAC Name2-[4-[4-(3-cyanophenyl)phenyl]-1-[3-(trifluoromethyl)cyclohexyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
SMILESN#Cc1cccc(-c2ccc(C3(OCC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(C4CCCC(C(F)(F)F)C4)CC3)cc2)c1
InChIInChI=1S/C33H32Cl2F3N3O2/c34-27-17-28(35)19-29(18-27)40-31(42)21-43-32(25-9-7-23(8-10-25)24-4-1-3-22(15-24)20-39)11-13-41(14-12-32)30-6-2-5-26(16-30)33(36,37)38/h1,3-4,7-10,15,17-19,26,30H,2,5-6,11-14,16,21H2,(H,40,42)
InChIKeyXYGKRWVEMOBZAC-UHFFFAOYSA-N
XLogP8.60
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.54
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
CID 10240226
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-[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-[[4-[4-(3-cyanophenyl)phenyl]-1-(thian-4-yl)piperidin-4-yl]amino]-N-(3,5-dichlorophenyl)acetamide
CID 59107070
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-[6-(3-cyanophenyl)-1'-cyclobutylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dimethylphenyl)acetamide
CID 142847086
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-(trifluoromethyl)cyclohexyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide?
The IUPAC name of 2-[4-[4-(3-cyanophenyl)phenyl]-1-[3-(trifluoromethyl)cyclohexyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide (CID 20608953) is 2-[4-[4-(3-cyanophenyl)phenyl]-1-[3-(trifluoromethyl)cyclohexyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[4-[4-(3-cyanophenyl)phenyl]-1-[3-(trifluoromethyl)cyclohexyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide?
The canonical SMILES for 2-[4-[4-(3-cyanophenyl)phenyl]-1-[3-(trifluoromethyl)cyclohexyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide is N#Cc1cccc(-c2ccc(C3(OCC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(C4CCCC(C(F)(F)F)C4)CC3)cc2)c1.
What is the InChIKey of 2-[4-[4-(3-cyanophenyl)phenyl]-1-[3-(trifluoromethyl)cyclohexyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide?
The InChIKey is XYGKRWVEMOBZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl2F3N3O2/c34-27-17-28(35)19-29(18-27)40-31(42)21-43-32(25-9-7-23(8-10-25)24-4-1-3-22(15-24)20-39)11-13-41(14-12-32)30-6-2-5-26(16-30)33(36,37)38/h1,3-4,7-10,15,17-19,26,30H,2,5-6,11-14,16,21H2,(H,40,42).
What are the key properties of 2-[4-[4-(3-cyanophenyl)phenyl]-1-[3-(trifluoromethyl)cyclohexyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide?
2-[4-[4-(3-cyanophenyl)phenyl]-1-[3-(trifluoromethyl)cyclohexyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide has a molecular weight of 630.54 g/mol, XLogP of 8.60, 7 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-(trifluoromethyl)cyclohexyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide is sourced from PubChem (CID 20608953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).