1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-one

C21H18ClF3N2O — CID 130454958

IUPAC1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-one
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)C#Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H18ClF3N2O/c1-15-5-7-18(22)14-19(15)26-9-11-27(12-10-26)20(28)8-6-16-3-2-4-17(13-16)21(23,24)25/h2-5,7,13-14H,9-12H2,1H3
InChIKeyIGTJRKBSGOVXST-UHFFFAOYSA-N
MW406.84 g/mol
LogP4.37
Rot. Bonds1

About 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-one

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-one (PubChem CID 130454958) has the molecular formula C21H18ClF3N2O and a molecular weight of 406.84 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-one
PubChem CID130454958
Molecular FormulaC21H18ClF3N2O
Molecular Weight406.84 g/mol
Exact Mass406.11
IUPAC Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-one
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)C#Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H18ClF3N2O/c1-15-5-7-18(22)14-19(15)26-9-11-27(12-10-26)20(28)8-6-16-3-2-4-17(13-16)21(23,24)25/h2-5,7,13-14H,9-12H2,1H3
InChIKeyIGTJRKBSGOVXST-UHFFFAOYSA-N
XLogP4.37
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.84
LogP ≤ 54.37
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

1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one
CID 130454993
3-(5-methylthiophen-2-yl)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-yn-1-one
CID 130455005
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 4558593
4-(3-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboxamide
CID 112818121
[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methanone
CID 137436710
(2-chloro-6-fluorophenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 36944785
4-(5-chloro-2-methylphenyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 17424002
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 2097236
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 17427851
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 99817362
4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 35678508

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-one?
The IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-one (CID 130454958) is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-one.
What is the SMILES notation for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-one?
The canonical SMILES for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-one is Cc1ccc(Cl)cc1N1CCN(C(=O)C#Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-one?
The InChIKey is IGTJRKBSGOVXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O/c1-15-5-7-18(22)14-19(15)26-9-11-27(12-10-26)20(28)8-6-16-3-2-4-17(13-16)21(23,24)25/h2-5,7,13-14H,9-12H2,1H3.
What are the key properties of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-one?
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-one has a molecular weight of 406.84 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-one is sourced from PubChem (CID 130454958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).