(3S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(2-methylsulfonylethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

C21H21F4N3O4S — CID 167558282

IUPAC(3S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(2-methylsulfonylethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESCc1cnc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)[C@@H](CCS(C)(=O)=O)C2=O)c(F)c1
InChIInChI=1S/C21H21F4N3O4S/c1-13-9-16(22)19(26-10-13)28-12-18(29)27(17(20(28)30)7-8-33(2,31)32)11-14-3-5-15(6-4-14)21(23,24)25/h3-6,9-10,17H,7-8,11-12H2,1-2H3/t17-/m0/s1
InChIKeyDHMUBEKDRTUXAL-KRWDZBQOSA-N
MW487.48 g/mol
LogP2.73
Rot. Bonds6

About (3S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(2-methylsulfonylethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

(3S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(2-methylsulfonylethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (PubChem CID 167558282) has the molecular formula C21H21F4N3O4S and a molecular weight of 487.48 g/mol. Its IUPAC name is (3S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(2-methylsulfonylethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(2-methylsulfonylethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
PubChem CID167558282
Molecular FormulaC21H21F4N3O4S
Molecular Weight487.48 g/mol
Exact Mass487.12
IUPAC Name(3S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(2-methylsulfonylethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESCc1cnc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)[C@@H](CCS(C)(=O)=O)C2=O)c(F)c1
InChIInChI=1S/C21H21F4N3O4S/c1-13-9-16(22)19(26-10-13)28-12-18(29)27(17(20(28)30)7-8-33(2,31)32)11-14-3-5-15(6-4-14)21(23,24)25/h3-6,9-10,17H,7-8,11-12H2,1-2H3/t17-/m0/s1
InChIKeyDHMUBEKDRTUXAL-KRWDZBQOSA-N
XLogP2.73
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(2-methylsulfonylethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of (3S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(2-methylsulfonylethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (CID 167558282) is (3S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(2-methylsulfonylethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(2-methylsulfonylethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for (3S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(2-methylsulfonylethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is Cc1cnc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)[C@@H](CCS(C)(=O)=O)C2=O)c(F)c1.
What is the InChIKey of (3S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(2-methylsulfonylethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is DHMUBEKDRTUXAL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21F4N3O4S/c1-13-9-16(22)19(26-10-13)28-12-18(29)27(17(20(28)30)7-8-33(2,31)32)11-14-3-5-15(6-4-14)21(23,24)25/h3-6,9-10,17H,7-8,11-12H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(2-methylsulfonylethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
(3S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(2-methylsulfonylethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 487.48 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(2-methylsulfonylethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 167558282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).