2-[4-(N,N'-dimethylcarbamimidoyl)piperazin-1-yl]-N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide

C25H31F4N5O — CID 22957266

IUPAC2-[4-(N,N'-dimethylcarbamimidoyl)piperazin-1-yl]-N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide
SMILESC/N=C(\NC)N1CCN(C(C(=O)N(C)CCc2cc(F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C25H31F4N5O/c1-30-24(31-2)34-13-11-33(12-14-34)22(19-7-5-4-6-8-19)23(35)32(3)10-9-18-15-20(25(27,28)29)17-21(26)16-18/h4-8,15-17,22H,9-14H2,1-3H3,(H,30,31)
InChIKeyCMWVKRJBWAFMCG-UHFFFAOYSA-N
MW493.55 g/mol
LogP3.41
Rot. Bonds6

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

2-[4-(N,N'-dimethylcarbamimidoyl)piperazin-1-yl]-N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide (PubChem CID 22957266) has the molecular formula C25H31F4N5O and a molecular weight of 493.55 g/mol. Its IUPAC name is 2-[4-(N,N'-dimethylcarbamimidoyl)piperazin-1-yl]-N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound Name2-[4-(N,N'-dimethylcarbamimidoyl)piperazin-1-yl]-N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide
PubChem CID22957266
Molecular FormulaC25H31F4N5O
Molecular Weight493.55 g/mol
Exact Mass493.25
IUPAC Name2-[4-(N,N'-dimethylcarbamimidoyl)piperazin-1-yl]-N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide
SMILESC/N=C(\NC)N1CCN(C(C(=O)N(C)CCc2cc(F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C25H31F4N5O/c1-30-24(31-2)34-13-11-33(12-14-34)22(19-7-5-4-6-8-19)23(35)32(3)10-9-18-15-20(25(27,28)29)17-21(26)16-18/h4-8,15-17,22H,9-14H2,1-3H3,(H,30,31)
InChIKeyCMWVKRJBWAFMCG-UHFFFAOYSA-N
XLogP3.41
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Figopitant
CID 9914857
1-butyl-1-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]-3-methylurea
CID 10099401
(S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-(4-fluorophenyl)-2-(2-(piperidin-1-yl)ethylamino)acetamide
CID 10346048
(S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-phenyl-2-(2-(piperidin-1-yl)ethylamino)acetamide
CID 10458152
N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-4-oxo-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
CID 11548734
2-amino-4-cyclohexyl-1-(3,5-difluorobenzyl)-4-phenyl-1H-imidazol-5(4H)-one
CID 16050834
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3,4-difluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide
CID 21994258
1-butyl-1-[[3-[4-[[(2S,5S)-4-hexyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]-3-methylurea
CID 44293189
2-Amino-3-cyclohexyl-5,5-bis(3-methylphenyl)imidazol-4-one
CID 76317509
(2R,5S,7R)-N8-{(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-7-(4-fluoro-2-methylphenyl)-N8-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide
CID 58169853
(2S,5S,7R)-N8-{(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-7-(4-fluoro-2-methylphenyl)-N8-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide
CID 58169859
(2R,5S,7R)-N8-{[3,5-bis(trifluoromethyl) phenyl]methyl}-7-(4-fluoro-2-methylphenyl)-N8-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide
CID 58169865

Frequently Asked Questions

What is the IUPAC name of 2-[4-(N,N'-dimethylcarbamimidoyl)piperazin-1-yl]-N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide?
The IUPAC name of 2-[4-(N,N'-dimethylcarbamimidoyl)piperazin-1-yl]-N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide (CID 22957266) is 2-[4-(N,N'-dimethylcarbamimidoyl)piperazin-1-yl]-N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide.
What is the SMILES notation for 2-[4-(N,N'-dimethylcarbamimidoyl)piperazin-1-yl]-N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide?
The canonical SMILES for 2-[4-(N,N'-dimethylcarbamimidoyl)piperazin-1-yl]-N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide is C/N=C(\NC)N1CCN(C(C(=O)N(C)CCc2cc(F)cc(C(F)(F)F)c2)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(N,N'-dimethylcarbamimidoyl)piperazin-1-yl]-N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide?
The InChIKey is CMWVKRJBWAFMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F4N5O/c1-30-24(31-2)34-13-11-33(12-14-34)22(19-7-5-4-6-8-19)23(35)32(3)10-9-18-15-20(25(27,28)29)17-21(26)16-18/h4-8,15-17,22H,9-14H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-(N,N'-dimethylcarbamimidoyl)piperazin-1-yl]-N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide?
2-[4-(N,N'-dimethylcarbamimidoyl)piperazin-1-yl]-N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide has a molecular weight of 493.55 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(N,N'-dimethylcarbamimidoyl)piperazin-1-yl]-N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 22957266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).