N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-cyclopentylpiperazin-1-yl)-N-methyl-2-phenylacetamide

C28H33F6N3O — CID 20666481

IUPACN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-cyclopentylpiperazin-1-yl)-N-methyl-2-phenylacetamide
SMILESCN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C28H33F6N3O/c1-35(12-11-20-17-22(27(29,30)31)19-23(18-20)28(32,33)34)26(38)25(21-7-3-2-4-8-21)37-15-13-36(14-16-37)24-9-5-6-10-24/h2-4,7-8,17-19,24-25H,5-6,9-16H2,1H3
InChIKeyBNICMJWZJOYSDG-UHFFFAOYSA-N
MW541.58 g/mol
LogP6.03
Rot. Bonds7

About N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-cyclopentylpiperazin-1-yl)-N-methyl-2-phenylacetamide

N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-cyclopentylpiperazin-1-yl)-N-methyl-2-phenylacetamide (PubChem CID 20666481) has the molecular formula C28H33F6N3O and a molecular weight of 541.58 g/mol. Its IUPAC name is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-cyclopentylpiperazin-1-yl)-N-methyl-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-cyclopentylpiperazin-1-yl)-N-methyl-2-phenylacetamide
PubChem CID20666481
Molecular FormulaC28H33F6N3O
Molecular Weight541.58 g/mol
Exact Mass541.25
IUPAC NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-cyclopentylpiperazin-1-yl)-N-methyl-2-phenylacetamide
SMILESCN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C28H33F6N3O/c1-35(12-11-20-17-22(27(29,30)31)19-23(18-20)28(32,33)34)26(38)25(21-7-3-2-4-8-21)37-15-13-36(14-16-37)24-9-5-6-10-24/h2-4,7-8,17-19,24-25H,5-6,9-16H2,1H3
InChIKeyBNICMJWZJOYSDG-UHFFFAOYSA-N
XLogP6.03
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.58
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(4-morpholin-4-ylpiperidin-1-yl)-2-phenylacetamide
CID 22086498
2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide
CID 18342711
N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)acetamide
CID 59903091
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-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-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]-2-phenylacetamide
CID 18342726
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(N,N'-dicyclohexyl-N-methylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide
CID 22957278
N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-cyclohexylpiperazin-1-yl)-2-phenylacetamide;molecular hydrogen
CID 161237581
N-[2-[3-[chloro(difluoro)methyl]-5-(trifluoromethyl)phenyl]ethyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-N-methyl-2-phenylacetamide
CID 20666483
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-oxopropyl)-4-phenylpiperidin-1-yl]-2-phenylacetamide
CID 54438814
N-methyl-2-phenyl-N-(2-phenylethyl)-2-pyrrolidin-1-ylacetamide
CID 86888403
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-naphthalen-2-yl-2-piperazin-1-ylacetamide
CID 18342732

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-cyclopentylpiperazin-1-yl)-N-methyl-2-phenylacetamide?
The IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-cyclopentylpiperazin-1-yl)-N-methyl-2-phenylacetamide (CID 20666481) is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-cyclopentylpiperazin-1-yl)-N-methyl-2-phenylacetamide.
What is the SMILES notation for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-cyclopentylpiperazin-1-yl)-N-methyl-2-phenylacetamide?
The canonical SMILES for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-cyclopentylpiperazin-1-yl)-N-methyl-2-phenylacetamide is CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)N1CCN(C2CCCC2)CC1.
What is the InChIKey of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-cyclopentylpiperazin-1-yl)-N-methyl-2-phenylacetamide?
The InChIKey is BNICMJWZJOYSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F6N3O/c1-35(12-11-20-17-22(27(29,30)31)19-23(18-20)28(32,33)34)26(38)25(21-7-3-2-4-8-21)37-15-13-36(14-16-37)24-9-5-6-10-24/h2-4,7-8,17-19,24-25H,5-6,9-16H2,1H3.
What are the key properties of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-cyclopentylpiperazin-1-yl)-N-methyl-2-phenylacetamide?
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-cyclopentylpiperazin-1-yl)-N-methyl-2-phenylacetamide has a molecular weight of 541.58 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-cyclopentylpiperazin-1-yl)-N-methyl-2-phenylacetamide is sourced from PubChem (CID 20666481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).