N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-cyclohexylpiperazin-1-yl)-2-phenylacetamide;molecular hydrogen

C29H37F6N3O — CID 161237581

IUPACN-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-cyclohexylpiperazin-1-yl)-2-phenylacetamide;molecular hydrogen
SMILESO=C(NCCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)N1CCN(C2CCCCC2)CC1.[H][H]
InChIInChI=1S/C29H35F6N3O.H2/c30-28(31,32)23-18-21(19-24(20-23)29(33,34)35)8-7-13-36-27(39)26(22-9-3-1-4-10-22)38-16-14-37(15-17-38)25-11-5-2-6-12-25;/h1,3-4,9-10,18-20,25-26H,2,5-8,11-17H2,(H,36,39);1H
InChIKeyUZOQWYSYPHUQPA-UHFFFAOYSA-N
MW557.62 g/mol
LogP6.71
Rot. Bonds8

About N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-cyclohexylpiperazin-1-yl)-2-phenylacetamide;molecular hydrogen

N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-cyclohexylpiperazin-1-yl)-2-phenylacetamide;molecular hydrogen (PubChem CID 161237581) has the molecular formula C29H37F6N3O and a molecular weight of 557.62 g/mol. Its IUPAC name is N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-cyclohexylpiperazin-1-yl)-2-phenylacetamide;molecular hydrogen.

Molecular Properties

Compound NameN-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-cyclohexylpiperazin-1-yl)-2-phenylacetamide;molecular hydrogen
PubChem CID161237581
Molecular FormulaC29H37F6N3O
Molecular Weight557.62 g/mol
Exact Mass557.28
IUPAC NameN-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-cyclohexylpiperazin-1-yl)-2-phenylacetamide;molecular hydrogen
SMILESO=C(NCCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)N1CCN(C2CCCCC2)CC1.[H][H]
InChIInChI=1S/C29H35F6N3O.H2/c30-28(31,32)23-18-21(19-24(20-23)29(33,34)35)8-7-13-36-27(39)26(22-9-3-1-4-10-22)38-16-14-37(15-17-38)25-11-5-2-6-12-25;/h1,3-4,9-10,18-20,25-26H,2,5-8,11-17H2,(H,36,39);1H
InChIKeyUZOQWYSYPHUQPA-UHFFFAOYSA-N
XLogP6.71
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.62
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3,5-bis(trifluoromethyl)phenyl]-1-(4-cyclohexylpiperazin-1-yl)-1-phenylbutan-2-one
CID 59966198
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-cyclopentylpiperazin-1-yl)-N-methyl-2-phenylacetamide
CID 20666481
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-cyclobutylpiperazin-1-yl)-N-methyl-2-phenylacetamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-N-methyl-2-phenylacetamide;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-N-methyl-2-phenylacetamide;2-(4-cyclohexylpiperazin-1-yl)-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-phenylacetamide;N-[2-(3,5-dimethylphenyl)ethyl]-N-methyl-2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)acetamide
CID 161251156
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetamide
CID 22086523
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-phenylacetamide
CID 22086513
N-(3-cyclopentylpropyl)-2-phenyl-2-pyrrolidin-1-ylacetamide
CID 56510051
1-[1,3-bis[3,5-bis(trifluoromethyl)phenyl]propyl]-4-cyclohexylpiperazine
CID 173316962
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)propyl]-4-cyclohexylpiperazine
CID 173317143
N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)acetamide
CID 59903091
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(4-morpholin-4-ylpiperidin-1-yl)-2-phenylacetamide
CID 22086498
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-fluorophenyl)propyl]-4-cyclohexylpiperazine
CID 173317368
2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-phenylphenyl)ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]-3-(4-methylphenyl)urea;2-(4-cyclohexylpiperazin-1-yl)-N-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]ethanamine;molecular hydrogen
CID 161288981

Frequently Asked Questions

What is the IUPAC name of N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-cyclohexylpiperazin-1-yl)-2-phenylacetamide;molecular hydrogen?
The IUPAC name of N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-cyclohexylpiperazin-1-yl)-2-phenylacetamide;molecular hydrogen (CID 161237581) is N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-cyclohexylpiperazin-1-yl)-2-phenylacetamide;molecular hydrogen.
What is the SMILES notation for N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-cyclohexylpiperazin-1-yl)-2-phenylacetamide;molecular hydrogen?
The canonical SMILES for N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-cyclohexylpiperazin-1-yl)-2-phenylacetamide;molecular hydrogen is O=C(NCCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)N1CCN(C2CCCCC2)CC1.[H][H].
What is the InChIKey of N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-cyclohexylpiperazin-1-yl)-2-phenylacetamide;molecular hydrogen?
The InChIKey is UZOQWYSYPHUQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F6N3O.H2/c30-28(31,32)23-18-21(19-24(20-23)29(33,34)35)8-7-13-36-27(39)26(22-9-3-1-4-10-22)38-16-14-37(15-17-38)25-11-5-2-6-12-25;/h1,3-4,9-10,18-20,25-26H,2,5-8,11-17H2,(H,36,39);1H.
What are the key properties of N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-cyclohexylpiperazin-1-yl)-2-phenylacetamide;molecular hydrogen?
N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-cyclohexylpiperazin-1-yl)-2-phenylacetamide;molecular hydrogen has a molecular weight of 557.62 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-cyclohexylpiperazin-1-yl)-2-phenylacetamide;molecular hydrogen is sourced from PubChem (CID 161237581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).