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

C17H20ClF5N4O — CID 143061787

IUPAC2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone
SMILESCCN(CC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)/N=C(\CCl)C(F)(F)F
InChIInChI=1S/C17H20ClF5N4O/c1-2-27(24-15(10-18)17(21,22)23)11-16(28)26-7-5-25(6-8-26)12-3-4-13(19)14(20)9-12/h3-4,9H,2,5-8,10-11H2,1H3/b24-15+
InChIKeyCSXUCQVBDBGDCK-BUVRLJJBSA-N
MW426.82 g/mol
LogP3.09
Rot. Bonds6

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

2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone (PubChem CID 143061787) has the molecular formula C17H20ClF5N4O and a molecular weight of 426.82 g/mol. Its IUPAC name is 2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone
PubChem CID143061787
Molecular FormulaC17H20ClF5N4O
Molecular Weight426.82 g/mol
Exact Mass426.12
IUPAC Name2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone
SMILESCCN(CC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)/N=C(\CCl)C(F)(F)F
InChIInChI=1S/C17H20ClF5N4O/c1-2-27(24-15(10-18)17(21,22)23)11-16(28)26-7-5-25(6-8-26)12-3-4-13(19)14(20)9-12/h3-4,9H,2,5-8,10-11H2,1H3/b24-15+
InChIKeyCSXUCQVBDBGDCK-BUVRLJJBSA-N
XLogP3.09
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.82
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[4-[4-chloro-2-(morpholine-4-carbonyl)phenyl]-1,4-diazepan-1-yl]-2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]ethanone;methoxymethane
CID 143061823
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)piperazin-1-yl]-2-[[(Z)-(1-chloro-4,4,4-trifluorobutan-2-ylidene)amino]-ethylamino]ethanone
CID 143061332
acetylene;3-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one
CID 143443359
1-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 113081387
2-chloro-1-[4-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 43822500
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(N-ethyl-3-methylanilino)ethanone
CID 109004395
4-(3,4-difluorophenyl)-N-[3-(dimethylamino)propyl]piperazine-1-carboxamide
CID 113106366
(2E)-2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylhydrazinylidene]pentanehydrazide;ethane
CID 143061667
4-chloro-N-ethyl-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 2983406
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
2-chloro-1-[4-(4-chloro-3-ethylphenyl)piperazin-1-yl]ethanone
CID 91465258

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone (CID 143061787) is 2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone is CCN(CC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)/N=C(\CCl)C(F)(F)F.
What is the InChIKey of 2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is CSXUCQVBDBGDCK-BUVRLJJBSA-N. The full InChI is InChI=1S/C17H20ClF5N4O/c1-2-27(24-15(10-18)17(21,22)23)11-16(28)26-7-5-25(6-8-26)12-3-4-13(19)14(20)9-12/h3-4,9H,2,5-8,10-11H2,1H3/b24-15+.
What are the key properties of 2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone?
2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 426.82 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]-1-[4-(3,4-difluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 143061787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).