3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one

C22H18Cl2F2N2O2 — CID 3433981

IUPAC3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1c(F)cccc1Cl)N1CCN(C(=O)C=Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C22H18Cl2F2N2O2/c23-17-3-1-5-19(25)15(17)7-9-21(29)27-11-13-28(14-12-27)22(30)10-8-16-18(24)4-2-6-20(16)26/h1-10H,11-14H2
InChIKeyMIHQQZGVTVBVTJ-UHFFFAOYSA-N
MW451.30 g/mol
LogP4.67
Rot. Bonds4

About 3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one

3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 3433981) has the molecular formula C22H18Cl2F2N2O2 and a molecular weight of 451.30 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID3433981
Molecular FormulaC22H18Cl2F2N2O2
Molecular Weight451.30 g/mol
Exact Mass450.07
IUPAC Name3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1c(F)cccc1Cl)N1CCN(C(=O)C=Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C22H18Cl2F2N2O2/c23-17-3-1-5-19(25)15(17)7-9-21(29)27-11-13-28(14-12-27)22(30)10-8-16-18(24)4-2-6-20(16)26/h1-10H,11-14H2
InChIKeyMIHQQZGVTVBVTJ-UHFFFAOYSA-N
XLogP4.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.30
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloro-6-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 3638311
(E)-3-(2-chloro-6-fluorophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 1313172
3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79403582
1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one
CID 2780185
(E)-3-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115775080
(Z)-3-(2,6-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 2169518
(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one
CID 9225925
(E)-3-(2,6-dichlorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one
CID 55678963
(E)-3-(2,6-dichlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164954
(2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92924484
3-(2-chloro-6-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
CID 76952471
(E)-3-(2,6-difluorophenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 55704218

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one (CID 3433981) is 3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one is O=C(C=Cc1c(F)cccc1Cl)N1CCN(C(=O)C=Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is MIHQQZGVTVBVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F2N2O2/c23-17-3-1-5-19(25)15(17)7-9-21(29)27-11-13-28(14-12-27)22(30)10-8-16-18(24)4-2-6-20(16)26/h1-10H,11-14H2.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one?
3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 451.30 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 3433981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).