N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-[3-(trifluoromethyl)anilino]acetamide

C22H27F3N4O — CID 56551338

IUPACN-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-[3-(trifluoromethyl)anilino]acetamide
SMILESCN1CCN(Cc2cccc(CNC(=O)CNc3cccc(C(F)(F)F)c3)c2)CC1
InChIInChI=1S/C22H27F3N4O/c1-28-8-10-29(11-9-28)16-18-5-2-4-17(12-18)14-27-21(30)15-26-20-7-3-6-19(13-20)22(23,24)25/h2-7,12-13,26H,8-11,14-16H2,1H3,(H,27,30)
InChIKeyCDLKWMYKUHYRFL-UHFFFAOYSA-N
MW420.48 g/mol
LogP3.18
Rot. Bonds7

About N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-[3-(trifluoromethyl)anilino]acetamide

N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-[3-(trifluoromethyl)anilino]acetamide (PubChem CID 56551338) has the molecular formula C22H27F3N4O and a molecular weight of 420.48 g/mol. Its IUPAC name is N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-[3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-[3-(trifluoromethyl)anilino]acetamide
PubChem CID56551338
Molecular FormulaC22H27F3N4O
Molecular Weight420.48 g/mol
Exact Mass420.21
IUPAC NameN-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-[3-(trifluoromethyl)anilino]acetamide
SMILESCN1CCN(Cc2cccc(CNC(=O)CNc3cccc(C(F)(F)F)c3)c2)CC1
InChIInChI=1S/C22H27F3N4O/c1-28-8-10-29(11-9-28)16-18-5-2-4-17(12-18)14-27-21(30)15-26-20-7-3-6-19(13-20)22(23,24)25/h2-7,12-13,26H,8-11,14-16H2,1H3,(H,27,30)
InChIKeyCDLKWMYKUHYRFL-UHFFFAOYSA-N
XLogP3.18
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 56546257
N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 56553142
N-[(3-ethoxyphenyl)methyl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 56540336
N-ethyl-2-[[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetyl]amino]acetamide
CID 8861904
1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone
CID 56552757
N-(2-methyl-2-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 56546273
4,4,4-trifluoro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 91780010
N-[(3-methylphenyl)methyl]-2-[4-(trifluoromethyl)anilino]acetamide
CID 108996969
N-(cyclopropylmethyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 28571844
(6R)-N,1-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-6-carboxamide
CID 125012077
N-[(3-methoxy-4-propoxyphenyl)methyl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 56553002
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-tert-butylsulfanylacetamide
CID 60604979

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-[3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-[3-(trifluoromethyl)anilino]acetamide (CID 56551338) is N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-[3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-[3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-[3-(trifluoromethyl)anilino]acetamide is CN1CCN(Cc2cccc(CNC(=O)CNc3cccc(C(F)(F)F)c3)c2)CC1.
What is the InChIKey of N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-[3-(trifluoromethyl)anilino]acetamide?
The InChIKey is CDLKWMYKUHYRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O/c1-28-8-10-29(11-9-28)16-18-5-2-4-17(12-18)14-27-21(30)15-26-20-7-3-6-19(13-20)22(23,24)25/h2-7,12-13,26H,8-11,14-16H2,1H3,(H,27,30).
What are the key properties of N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-[3-(trifluoromethyl)anilino]acetamide?
N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-[3-(trifluoromethyl)anilino]acetamide has a molecular weight of 420.48 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-[3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 56551338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).