N'-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2,2,2-trifluoroethanimidamide

C17H23ClF3N5O2 — CID 143061825

IUPACN'-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2,2,2-trifluoroethanimidamide
SMILESCCN(CC(=O)N1CCN(c2ccc(Cl)c(OC)c2)CC1)/N=C(\N)C(F)(F)F
InChIInChI=1S/C17H23ClF3N5O2/c1-3-26(23-16(22)17(19,20)21)11-15(27)25-8-6-24(7-9-25)12-4-5-13(18)14(10-12)28-2/h4-5,10H,3,6-9,11H2,1-2H3,(H2,22,23)
InChIKeyZHCYGHHCOASNGM-UHFFFAOYSA-N
MW421.85 g/mol
LogP2.15
Rot. Bonds6

About N'-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2,2,2-trifluoroethanimidamide

N'-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2,2,2-trifluoroethanimidamide (PubChem CID 143061825) has the molecular formula C17H23ClF3N5O2 and a molecular weight of 421.85 g/mol. Its IUPAC name is N'-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2,2,2-trifluoroethanimidamide.

Molecular Properties

Compound NameN'-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2,2,2-trifluoroethanimidamide
PubChem CID143061825
Molecular FormulaC17H23ClF3N5O2
Molecular Weight421.85 g/mol
Exact Mass421.15
IUPAC NameN'-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2,2,2-trifluoroethanimidamide
SMILESCCN(CC(=O)N1CCN(c2ccc(Cl)c(OC)c2)CC1)/N=C(\N)C(F)(F)F
InChIInChI=1S/C17H23ClF3N5O2/c1-3-26(23-16(22)17(19,20)21)11-15(27)25-8-6-24(7-9-25)12-4-5-13(18)14(10-12)28-2/h4-5,10H,3,6-9,11H2,1-2H3,(H2,22,23)
InChIKeyZHCYGHHCOASNGM-UHFFFAOYSA-N
XLogP2.15
TPSA74.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.85
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[[(Z)-(1-chloro-4,4,4-trifluorobutan-2-ylidene)amino]-ethylamino]ethanone
CID 143061332
(2E)-2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylhydrazinylidene]pentanehydrazide;ethane
CID 143061667
2-amino-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 143061887
acetylene;2-[1-aminopropan-2-yl-[(Z)-(3-chloro-1,1-difluoropropan-2-ylidene)amino]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 143061760
1-[4-(4-chloro-3-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[(Z)-(1-chloro-3-pyridin-3-ylpropan-2-ylidene)amino]-ethylamino]ethanone
CID 143061796
methyl 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]acetyl]piperazin-1-yl]-4-methoxybenzoate
CID 143061939
2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone
CID 143061787
5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluorobutan-2-ylidene)amino]-ethylamino]acetyl]-1,4-diazepan-1-yl]-4-methoxybenzaldehyde;ethane
CID 143061800
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 70829636
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-propyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 21071060
2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 4740944
1-[4-(4-amino-3-methoxyphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone
CID 68521880

Frequently Asked Questions

What is the IUPAC name of N'-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2,2,2-trifluoroethanimidamide?
The IUPAC name of N'-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2,2,2-trifluoroethanimidamide (CID 143061825) is N'-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2,2,2-trifluoroethanimidamide.
What is the SMILES notation for N'-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2,2,2-trifluoroethanimidamide?
The canonical SMILES for N'-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2,2,2-trifluoroethanimidamide is CCN(CC(=O)N1CCN(c2ccc(Cl)c(OC)c2)CC1)/N=C(\N)C(F)(F)F.
What is the InChIKey of N'-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2,2,2-trifluoroethanimidamide?
The InChIKey is ZHCYGHHCOASNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClF3N5O2/c1-3-26(23-16(22)17(19,20)21)11-15(27)25-8-6-24(7-9-25)12-4-5-13(18)14(10-12)28-2/h4-5,10H,3,6-9,11H2,1-2H3,(H2,22,23).
What are the key properties of N'-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2,2,2-trifluoroethanimidamide?
N'-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2,2,2-trifluoroethanimidamide has a molecular weight of 421.85 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2,2,2-trifluoroethanimidamide is sourced from PubChem (CID 143061825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).