N-[3-[(4-ethylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenyl]-2-(3-iodophenyl)acetamide

C22H25F3IN3O — CID 118451883

IUPACN-[3-[(4-ethylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenyl]-2-(3-iodophenyl)acetamide
SMILESCCN1CCN(Cc2cc(NC(=O)Cc3cccc(I)c3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C22H25F3IN3O/c1-2-28-8-10-29(11-9-28)15-17-14-19(6-7-20(17)22(23,24)25)27-21(30)13-16-4-3-5-18(26)12-16/h3-7,12,14H,2,8-11,13,15H2,1H3,(H,27,30)
InChIKeyNOWDCLPPNGROGV-UHFFFAOYSA-N
MW531.36 g/mol
LogP4.63
Rot. Bonds6

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

N-[3-[(4-ethylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenyl]-2-(3-iodophenyl)acetamide (PubChem CID 118451883) has the molecular formula C22H25F3IN3O and a molecular weight of 531.36 g/mol. Its IUPAC name is N-[3-[(4-ethylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenyl]-2-(3-iodophenyl)acetamide.

Molecular Properties

Compound NameN-[3-[(4-ethylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenyl]-2-(3-iodophenyl)acetamide
PubChem CID118451883
Molecular FormulaC22H25F3IN3O
Molecular Weight531.36 g/mol
Exact Mass531.10
IUPAC NameN-[3-[(4-ethylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenyl]-2-(3-iodophenyl)acetamide
SMILESCCN1CCN(Cc2cc(NC(=O)Cc3cccc(I)c3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C22H25F3IN3O/c1-2-28-8-10-29(11-9-28)15-17-14-19(6-7-20(17)22(23,24)25)27-21(30)13-16-4-3-5-18(26)12-16/h3-7,12,14H,2,8-11,13,15H2,1H3,(H,27,30)
InChIKeyNOWDCLPPNGROGV-UHFFFAOYSA-N
XLogP4.63
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.36
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(3-methylphenyl)acetamide
CID 144745028
2-[4-[[4-[[2-(3-iodophenyl)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate
CID 90133857
2-(3-methylphenyl)-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 144622823
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-iodo-2,3-dihydroindole-1-carboxamide
CID 140694667
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid
CID 159866022
N-(3-bromophenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 144889014
N-(3-iodophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55462625
2-(3-bromo-4-fluorophenyl)-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 118452108
4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-hydroxybenzamide
CID 135385738
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-iodobenzamide
CID 55664630
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide
CID 16746041
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-phenylacetamide
CID 969221

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-ethylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenyl]-2-(3-iodophenyl)acetamide?
The IUPAC name of N-[3-[(4-ethylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenyl]-2-(3-iodophenyl)acetamide (CID 118451883) is N-[3-[(4-ethylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenyl]-2-(3-iodophenyl)acetamide.
What is the SMILES notation for N-[3-[(4-ethylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenyl]-2-(3-iodophenyl)acetamide?
The canonical SMILES for N-[3-[(4-ethylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenyl]-2-(3-iodophenyl)acetamide is CCN1CCN(Cc2cc(NC(=O)Cc3cccc(I)c3)ccc2C(F)(F)F)CC1.
What is the InChIKey of N-[3-[(4-ethylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenyl]-2-(3-iodophenyl)acetamide?
The InChIKey is NOWDCLPPNGROGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3IN3O/c1-2-28-8-10-29(11-9-28)15-17-14-19(6-7-20(17)22(23,24)25)27-21(30)13-16-4-3-5-18(26)12-16/h3-7,12,14H,2,8-11,13,15H2,1H3,(H,27,30).
What are the key properties of N-[3-[(4-ethylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenyl]-2-(3-iodophenyl)acetamide?
N-[3-[(4-ethylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenyl]-2-(3-iodophenyl)acetamide has a molecular weight of 531.36 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-ethylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenyl]-2-(3-iodophenyl)acetamide is sourced from PubChem (CID 118451883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).