(3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one

C20H18ClF3N2O2 — CID 93321267

IUPAC(3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
SMILESCc1c(Cl)cccc1N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)[C@@H](C)C1=O
InChIInChI=1S/C20H18ClF3N2O2/c1-12-16(21)4-3-5-17(12)26-11-10-25(13(2)18(26)27)19(28)14-6-8-15(9-7-14)20(22,23)24/h3-9,13H,10-11H2,1-2H3/t13-/m0/s1
InChIKeyQYLLSHCPQWJTDL-ZDUSSCGKSA-N
MW410.82 g/mol
LogP4.54
Rot. Bonds2

About (3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one

(3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one (PubChem CID 93321267) has the molecular formula C20H18ClF3N2O2 and a molecular weight of 410.82 g/mol. Its IUPAC name is (3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
PubChem CID93321267
Molecular FormulaC20H18ClF3N2O2
Molecular Weight410.82 g/mol
Exact Mass410.10
IUPAC Name(3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
SMILESCc1c(Cl)cccc1N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)[C@@H](C)C1=O
InChIInChI=1S/C20H18ClF3N2O2/c1-12-16(21)4-3-5-17(12)26-11-10-25(13(2)18(26)27)19(28)14-6-8-15(9-7-14)20(22,23)24/h3-9,13H,10-11H2,1-2H3/t13-/m0/s1
InChIKeyQYLLSHCPQWJTDL-ZDUSSCGKSA-N
XLogP4.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.82
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one?
The IUPAC name of (3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one (CID 93321267) is (3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one.
What is the SMILES notation for (3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one?
The canonical SMILES for (3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one is Cc1c(Cl)cccc1N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)[C@@H](C)C1=O.
What is the InChIKey of (3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one?
The InChIKey is QYLLSHCPQWJTDL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18ClF3N2O2/c1-12-16(21)4-3-5-17(12)26-11-10-25(13(2)18(26)27)19(28)14-6-8-15(9-7-14)20(22,23)24/h3-9,13H,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one?
(3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one has a molecular weight of 410.82 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one is sourced from PubChem (CID 93321267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).