N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-naphthalen-2-yl-2-piperazin-1-ylacetamide

C27H27F6N3O — CID 18342732

IUPACN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-naphthalen-2-yl-2-piperazin-1-ylacetamide
SMILESCN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccc2ccccc2c1)N1CCNCC1
InChIInChI=1S/C27H27F6N3O/c1-35(11-8-18-14-22(26(28,29)30)17-23(15-18)27(31,32)33)25(37)24(36-12-9-34-10-13-36)21-7-6-19-4-2-3-5-20(19)16-21/h2-7,14-17,24,34H,8-13H2,1H3
InChIKeyUSTNGIMIRIXNDH-UHFFFAOYSA-N
MW523.52 g/mol
LogP5.52
Rot. Bonds6

About N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-naphthalen-2-yl-2-piperazin-1-ylacetamide

N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-naphthalen-2-yl-2-piperazin-1-ylacetamide (PubChem CID 18342732) has the molecular formula C27H27F6N3O and a molecular weight of 523.52 g/mol. Its IUPAC name is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-naphthalen-2-yl-2-piperazin-1-ylacetamide.

Molecular Properties

Compound NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-naphthalen-2-yl-2-piperazin-1-ylacetamide
PubChem CID18342732
Molecular FormulaC27H27F6N3O
Molecular Weight523.52 g/mol
Exact Mass523.21
IUPAC NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-naphthalen-2-yl-2-piperazin-1-ylacetamide
SMILESCN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccc2ccccc2c1)N1CCNCC1
InChIInChI=1S/C27H27F6N3O/c1-35(11-8-18-14-22(26(28,29)30)17-23(15-18)27(31,32)33)25(37)24(36-12-9-34-10-13-36)21-7-6-19-4-2-3-5-20(19)16-21/h2-7,14-17,24,34H,8-13H2,1H3
InChIKeyUSTNGIMIRIXNDH-UHFFFAOYSA-N
XLogP5.52
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.52
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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]-N-methyl-2-phenyl-2-piperazin-1-ylacetamide;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(N,N,N'-trimethylcarbamimidoyl)piperazin-1-yl]acetamide;dimethyl(methyliminomethylidene)azanium
CID 159794494
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]-N-methyl-2-(4-morpholin-4-ylpiperidin-1-yl)-2-phenylacetamide
CID 22086498
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-oxopropyl)-4-phenylpiperidin-1-yl]-2-phenylacetamide
CID 54438814
1-naphthalen-2-yl-1-piperazin-1-ylbutan-2-one
CID 70916217
1-naphthalen-2-yl-1-piperazin-1-ylpentan-2-one
CID 70916258
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-[chloro(difluoro)methyl]-5-(trifluoromethyl)phenyl]ethyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-N-methyl-2-phenylacetamide
CID 20666483
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]-2-[4-(N,N'-dicyclohexyl-N-methylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide
CID 22957278
[(1R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxo-1-phenylethyl] methanesulfonate;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(N,N,N'-trimethylcarbamimidoyl)piperazin-1-yl]acetamide;2-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-methylsulfonyloxy-2-phenylacetic acid;N,N,N'-trimethylpiperazine-1-carboximidamide
CID 54211548

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-naphthalen-2-yl-2-piperazin-1-ylacetamide?
The IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-naphthalen-2-yl-2-piperazin-1-ylacetamide (CID 18342732) is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-naphthalen-2-yl-2-piperazin-1-ylacetamide.
What is the SMILES notation for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-naphthalen-2-yl-2-piperazin-1-ylacetamide?
The canonical SMILES for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-naphthalen-2-yl-2-piperazin-1-ylacetamide is CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccc2ccccc2c1)N1CCNCC1.
What is the InChIKey of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-naphthalen-2-yl-2-piperazin-1-ylacetamide?
The InChIKey is USTNGIMIRIXNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6N3O/c1-35(11-8-18-14-22(26(28,29)30)17-23(15-18)27(31,32)33)25(37)24(36-12-9-34-10-13-36)21-7-6-19-4-2-3-5-20(19)16-21/h2-7,14-17,24,34H,8-13H2,1H3.
What are the key properties of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-naphthalen-2-yl-2-piperazin-1-ylacetamide?
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-naphthalen-2-yl-2-piperazin-1-ylacetamide has a molecular weight of 523.52 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 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]-N-methyl-2-naphthalen-2-yl-2-piperazin-1-ylacetamide is sourced from PubChem (CID 18342732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).