1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one

C20H22ClF3N2OS — CID 156514473

IUPAC1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one
SMILESCc1ccc(CC(C)C(=O)N2CCN(c3cc(Cl)ccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C20H22ClF3N2OS/c1-13(11-16-5-3-14(2)28-16)19(27)26-9-7-25(8-10-26)18-12-15(21)4-6-17(18)20(22,23)24/h3-6,12-13H,7-11H2,1-2H3
InChIKeyLBCDVKWRXTUITE-UHFFFAOYSA-N
MW430.92 g/mol
LogP5.26
Rot. Bonds4

About 1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one

1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one (PubChem CID 156514473) has the molecular formula C20H22ClF3N2OS and a molecular weight of 430.92 g/mol. Its IUPAC name is 1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one
PubChem CID156514473
Molecular FormulaC20H22ClF3N2OS
Molecular Weight430.92 g/mol
Exact Mass430.11
IUPAC Name1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one
SMILESCc1ccc(CC(C)C(=O)N2CCN(c3cc(Cl)ccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C20H22ClF3N2OS/c1-13(11-16-5-3-14(2)28-16)19(27)26-9-7-25(8-10-26)18-12-15(21)4-6-17(18)20(22,23)24/h3-6,12-13H,7-11H2,1-2H3
InChIKeyLBCDVKWRXTUITE-UHFFFAOYSA-N
XLogP5.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.92
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.0]butanyl]methanone
CID 130454962
3-(4-chloro-2-fluorophenyl)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one
CID 130471020
1-[4-[2,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 130471099
2-methyl-1-[4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 162374363
(2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;propane
CID 91521893
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone
CID 137436681
(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-fluoro-6-(2-methylpropyl)phenyl]piperazin-1-yl]-2-methylpropan-1-one
CID 143044279
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-sulfonamide
CID 22422642
2,5-dichloro-N-[(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 94862792
4-(5-chloro-2-methylphenyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 17424002

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one?
The IUPAC name of 1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one (CID 156514473) is 1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one.
What is the SMILES notation for 1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one?
The canonical SMILES for 1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one is Cc1ccc(CC(C)C(=O)N2CCN(c3cc(Cl)ccc3C(F)(F)F)CC2)s1.
What is the InChIKey of 1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one?
The InChIKey is LBCDVKWRXTUITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N2OS/c1-13(11-16-5-3-14(2)28-16)19(27)26-9-7-25(8-10-26)18-12-15(21)4-6-17(18)20(22,23)24/h3-6,12-13H,7-11H2,1-2H3.
What are the key properties of 1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one?
1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one has a molecular weight of 430.92 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one is sourced from PubChem (CID 156514473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).