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

C54H67F12N10O2+ — CID 159794494

IUPACN-[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
SMILESC/N=C(\N(C)C)N1CCN(C(C(=O)N(C)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1.CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)N1CCNCC1.CN=C=[N+](C)C
InChIInChI=1S/C27H33F6N5O.C23H25F6N3O.C4H9N2/c1-34-25(35(2)3)38-14-12-37(13-15-38)23(20-8-6-5-7-9-20)24(39)36(4)11-10-19-16-21(26(28,29)30)18-22(17-19)27(31,32)33;1-31(10-7-16-13-18(22(24,25)26)15-19(14-16)23(27,28)29)21(33)20(17-5-3-2-4-6-17)32-11-8-30-9-12-32;1-5-4-6(2)3/h5-9,16-18,23H,10-15H2,1-4H3;2-6,13-15,20,30H,7-12H2,1H3;1-3H3/q;;+1/b34-25+;;
InChIKeyGUZYHYLNOWCUTC-ZGGVPDBSSA-N
MW1116.17 g/mol
LogP9.07
Rot. Bonds12

About 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

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 (PubChem CID 159794494) has the molecular formula C54H67F12N10O2+ and a molecular weight of 1116.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID159794494
Molecular FormulaC54H67F12N10O2+
Molecular Weight1116.17 g/mol
Exact Mass1115.53
IUPAC NameN-[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
SMILESC/N=C(\N(C)C)N1CCN(C(C(=O)N(C)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1.CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)N1CCNCC1.CN=C=[N+](C)C
InChIInChI=1S/C27H33F6N5O.C23H25F6N3O.C4H9N2/c1-34-25(35(2)3)38-14-12-37(13-15-38)23(20-8-6-5-7-9-20)24(39)36(4)11-10-19-16-21(26(28,29)30)18-22(17-19)27(31,32)33;1-31(10-7-16-13-18(22(24,25)26)15-19(14-16)23(27,28)29)21(33)20(17-5-3-2-4-6-17)32-11-8-30-9-12-32;1-5-4-6(2)3/h5-9,16-18,23H,10-15H2,1-4H3;2-6,13-15,20,30H,7-12H2,1H3;1-3H3/q;;+1/b34-25+;;
InChIKeyGUZYHYLNOWCUTC-ZGGVPDBSSA-N
XLogP9.07
TPSA93.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001116.17
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(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
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-naphthalen-2-yl-2-piperazin-1-ylacetamide
CID 18342732
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-[4-(2-methylpropyl)piperazin-1-yl]-2-phenylacetamide
CID 18342726
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
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-[chloro(difluoro)methyl]-5-(trifluoromethyl)phenyl]ethyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-N-methyl-2-phenylacetamide
CID 20666483
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
N-methyl-2-phenyl-N-(2-phenylethyl)-2-pyrrolidin-1-ylacetamide
CID 86888403

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C(\N(C)C)N1CCN(C(C(=O)N(C)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1.CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)N1CCNCC1.CN=C=[N+](C)C.
What is the InChIKey of 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?
The InChIKey is GUZYHYLNOWCUTC-ZGGVPDBSSA-N. The full InChI is InChI=1S/C27H33F6N5O.C23H25F6N3O.C4H9N2/c1-34-25(35(2)3)38-14-12-37(13-15-38)23(20-8-6-5-7-9-20)24(39)36(4)11-10-19-16-21(26(28,29)30)18-22(17-19)27(31,32)33;1-31(10-7-16-13-18(22(24,25)26)15-19(14-16)23(27,28)29)21(33)20(17-5-3-2-4-6-17)32-11-8-30-9-12-32;1-5-4-6(2)3/h5-9,16-18,23H,10-15H2,1-4H3;2-6,13-15,20,30H,7-12H2,1H3;1-3H3/q;;+1/b34-25+;;.
What are the key properties of 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?
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 has a molecular weight of 1116.17 g/mol, XLogP of 9.07, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159794494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).