3-(2,3-dichlorophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-yn-1-one

C21H16Cl2F4N2O — CID 140811861

IUPAC3-(2,3-dichlorophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1cccc(Cl)c1Cl)N1CCN(Cc2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H16Cl2F4N2O/c22-18-3-1-2-14(20(18)23)5-7-19(30)29-10-8-28(9-11-29)13-15-4-6-16(24)12-17(15)21(25,26)27/h1-4,6,12H,8-11,13H2
InChIKeyKQFPURKLPVVMHK-UHFFFAOYSA-N
MW459.27 g/mol
LogP4.85
Rot. Bonds2

About 3-(2,3-dichlorophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-yn-1-one

3-(2,3-dichlorophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-yn-1-one (PubChem CID 140811861) has the molecular formula C21H16Cl2F4N2O and a molecular weight of 459.27 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-yn-1-one
PubChem CID140811861
Molecular FormulaC21H16Cl2F4N2O
Molecular Weight459.27 g/mol
Exact Mass458.06
IUPAC Name3-(2,3-dichlorophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1cccc(Cl)c1Cl)N1CCN(Cc2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H16Cl2F4N2O/c22-18-3-1-2-14(20(18)23)5-7-19(30)29-10-8-28(9-11-29)13-15-4-6-16(24)12-17(15)21(25,26)27/h1-4,6,12H,8-11,13H2
InChIKeyKQFPURKLPVVMHK-UHFFFAOYSA-N
XLogP4.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.27
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 75514897
1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone
CID 84593093
2,3-dichloro-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]benzamide
CID 10270238
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 19291042
(2,3-dichlorophenyl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19291232
3-amino-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 107321153
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 17249551
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 19478973
methyl (2S)-2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97151826
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 34821856
(2S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 129395291

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-yn-1-one?
The IUPAC name of 3-(2,3-dichlorophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-yn-1-one (CID 140811861) is 3-(2,3-dichlorophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-yn-1-one.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-yn-1-one?
The canonical SMILES for 3-(2,3-dichlorophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-yn-1-one is O=C(C#Cc1cccc(Cl)c1Cl)N1CCN(Cc2ccc(F)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-(2,3-dichlorophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-yn-1-one?
The InChIKey is KQFPURKLPVVMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F4N2O/c22-18-3-1-2-14(20(18)23)5-7-19(30)29-10-8-28(9-11-29)13-15-4-6-16(24)12-17(15)21(25,26)27/h1-4,6,12H,8-11,13H2.
What are the key properties of 3-(2,3-dichlorophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-yn-1-one?
3-(2,3-dichlorophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-yn-1-one has a molecular weight of 459.27 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 140811861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).