1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[[(Z)-(1-chloro-4,4,4-trifluorobutan-2-ylidene)amino]-ethylamino]ethanone

C19H25Cl2F3N4O2 — CID 143061332

IUPAC1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[[(Z)-(1-chloro-4,4,4-trifluorobutan-2-ylidene)amino]-ethylamino]ethanone
SMILESCCN(CC(=O)N1CCN(c2ccc(Cl)c(OC)c2)CC1)/N=C(\CCl)CC(F)(F)F
InChIInChI=1S/C19H25Cl2F3N4O2/c1-3-28(25-14(12-20)11-19(22,23)24)13-18(29)27-8-6-26(7-9-27)15-4-5-16(21)17(10-15)30-2/h4-5,10H,3,6-9,11-13H2,1-2H3/b25-14-
InChIKeyOQPSVBSPEIFAON-QFEZKATASA-N
MW469.34 g/mol
LogP3.87
Rot. Bonds8

About 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[[(Z)-(1-chloro-4,4,4-trifluorobutan-2-ylidene)amino]-ethylamino]ethanone

1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[[(Z)-(1-chloro-4,4,4-trifluorobutan-2-ylidene)amino]-ethylamino]ethanone (PubChem CID 143061332) has the molecular formula C19H25Cl2F3N4O2 and a molecular weight of 469.34 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[[(Z)-(1-chloro-4,4,4-trifluorobutan-2-ylidene)amino]-ethylamino]ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[[(Z)-(1-chloro-4,4,4-trifluorobutan-2-ylidene)amino]-ethylamino]ethanone
PubChem CID143061332
Molecular FormulaC19H25Cl2F3N4O2
Molecular Weight469.34 g/mol
Exact Mass468.13
IUPAC Name1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[[(Z)-(1-chloro-4,4,4-trifluorobutan-2-ylidene)amino]-ethylamino]ethanone
SMILESCCN(CC(=O)N1CCN(c2ccc(Cl)c(OC)c2)CC1)/N=C(\CCl)CC(F)(F)F
InChIInChI=1S/C19H25Cl2F3N4O2/c1-3-28(25-14(12-20)11-19(22,23)24)13-18(29)27-8-6-26(7-9-27)15-4-5-16(21)17(10-15)30-2/h4-5,10H,3,6-9,11-13H2,1-2H3/b25-14-
InChIKeyOQPSVBSPEIFAON-QFEZKATASA-N
XLogP3.87
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[[(Z)-(1-chloro-4,4,4-trifluorobutan-2-ylidene)amino]-ethylamino]ethanone with MolForge

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Related Compounds

N'-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2,2,2-trifluoroethanimidamide
CID 143061825
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
(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
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
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 70829636
2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 4740944
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-propyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 21071060
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
2-[4-bromo-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;ethane
CID 142843252

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[[(Z)-(1-chloro-4,4,4-trifluorobutan-2-ylidene)amino]-ethylamino]ethanone?
The IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[[(Z)-(1-chloro-4,4,4-trifluorobutan-2-ylidene)amino]-ethylamino]ethanone (CID 143061332) is 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[[(Z)-(1-chloro-4,4,4-trifluorobutan-2-ylidene)amino]-ethylamino]ethanone.
What is the SMILES notation for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[[(Z)-(1-chloro-4,4,4-trifluorobutan-2-ylidene)amino]-ethylamino]ethanone?
The canonical SMILES for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[[(Z)-(1-chloro-4,4,4-trifluorobutan-2-ylidene)amino]-ethylamino]ethanone is CCN(CC(=O)N1CCN(c2ccc(Cl)c(OC)c2)CC1)/N=C(\CCl)CC(F)(F)F.
What is the InChIKey of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[[(Z)-(1-chloro-4,4,4-trifluorobutan-2-ylidene)amino]-ethylamino]ethanone?
The InChIKey is OQPSVBSPEIFAON-QFEZKATASA-N. The full InChI is InChI=1S/C19H25Cl2F3N4O2/c1-3-28(25-14(12-20)11-19(22,23)24)13-18(29)27-8-6-26(7-9-27)15-4-5-16(21)17(10-15)30-2/h4-5,10H,3,6-9,11-13H2,1-2H3/b25-14-.
What are the key properties of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[[(Z)-(1-chloro-4,4,4-trifluorobutan-2-ylidene)amino]-ethylamino]ethanone?
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[[(Z)-(1-chloro-4,4,4-trifluorobutan-2-ylidene)amino]-ethylamino]ethanone has a molecular weight of 469.34 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[[(Z)-(1-chloro-4,4,4-trifluorobutan-2-ylidene)amino]-ethylamino]ethanone is sourced from PubChem (CID 143061332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).