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

C27H33F6N3O — CID 18342726

IUPACN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]-2-phenylacetamide
SMILESCC(C)CN1CCN(C(C(=O)N(C)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C27H33F6N3O/c1-19(2)18-35-11-13-36(14-12-35)24(21-7-5-4-6-8-21)25(37)34(3)10-9-20-15-22(26(28,29)30)17-23(16-20)27(31,32)33/h4-8,15-17,19,24H,9-14,18H2,1-3H3
InChIKeyIRCIVNUXNXWOGS-UHFFFAOYSA-N
MW529.57 g/mol
LogP5.74
Rot. Bonds8

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

N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]-2-phenylacetamide (PubChem CID 18342726) has the molecular formula C27H33F6N3O and a molecular weight of 529.57 g/mol. Its IUPAC name is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]-2-phenylacetamide
PubChem CID18342726
Molecular FormulaC27H33F6N3O
Molecular Weight529.57 g/mol
Exact Mass529.25
IUPAC NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]-2-phenylacetamide
SMILESCC(C)CN1CCN(C(C(=O)N(C)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C27H33F6N3O/c1-19(2)18-35-11-13-36(14-12-35)24(21-7-5-4-6-8-21)25(37)34(3)10-9-20-15-22(26(28,29)30)17-23(16-20)27(31,32)33/h4-8,15-17,19,24H,9-14,18H2,1-3H3
InChIKeyIRCIVNUXNXWOGS-UHFFFAOYSA-N
XLogP5.74
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-cyclopentylpiperazin-1-yl)-N-methyl-2-phenylacetamide
CID 20666481
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-[3,5-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
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-[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]-2-[4-(N,N'-dicyclohexyl-N-methylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide
CID 22957278
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-naphthalen-2-yl-2-piperazin-1-ylacetamide
CID 18342732
N-methyl-2-phenyl-N-(2-phenylethyl)-2-pyrrolidin-1-ylacetamide
CID 86888403
N-[C-[4-[2-[methyl-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]-2-oxo-1-phenylethyl]piperazin-1-yl]-N-propan-2-ylcarbonimidoyl]benzamide
CID 59917550
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,N-diethyl-2-[4-(2-methylpropyl)piperazin-1-yl]-2-phenylacetamide
CID 55410522

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]-2-phenylacetamide?
The IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]-2-phenylacetamide (CID 18342726) is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]-2-phenylacetamide.
What is the SMILES notation for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]-2-phenylacetamide?
The canonical SMILES for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]-2-phenylacetamide is CC(C)CN1CCN(C(C(=O)N(C)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1.
What is the InChIKey of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]-2-phenylacetamide?
The InChIKey is IRCIVNUXNXWOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F6N3O/c1-19(2)18-35-11-13-36(14-12-35)24(21-7-5-4-6-8-21)25(37)34(3)10-9-20-15-22(26(28,29)30)17-23(16-20)27(31,32)33/h4-8,15-17,19,24H,9-14,18H2,1-3H3.
What are the key properties of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]-2-phenylacetamide?
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]-2-phenylacetamide has a molecular weight of 529.57 g/mol, XLogP of 5.74, 8 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]-N-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 18342726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).