(5S)-4-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-[4-(trifluoromethyl)phenyl]piperazin-2-yl]methyl]-5-methylpiperazin-2-one

C21H27F3N4O3S2 — CID 88878814

IUPAC(5S)-4-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-[4-(trifluoromethyl)phenyl]piperazin-2-yl]methyl]-5-methylpiperazin-2-one
SMILESC[C@H]1CNC(=O)CN1C[C@H]1CN(S(=O)(=O)C2CC=CS2)CCN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H27F3N4O3S2/c1-15-11-25-19(29)14-26(15)12-18-13-27(33(30,31)20-3-2-10-32-20)8-9-28(18)17-6-4-16(5-7-17)21(22,23)24/h2,4-7,10,15,18,20H,3,8-9,11-14H2,1H3,(H,25,29)/t15-,18-,20?/m0/s1
InChIKeyRHLLXXLZUNOHJM-JBJJAQNESA-N
MW504.60 g/mol
LogP2.32
Rot. Bonds5

About (5S)-4-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-[4-(trifluoromethyl)phenyl]piperazin-2-yl]methyl]-5-methylpiperazin-2-one

(5S)-4-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-[4-(trifluoromethyl)phenyl]piperazin-2-yl]methyl]-5-methylpiperazin-2-one (PubChem CID 88878814) has the molecular formula C21H27F3N4O3S2 and a molecular weight of 504.60 g/mol. Its IUPAC name is (5S)-4-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-[4-(trifluoromethyl)phenyl]piperazin-2-yl]methyl]-5-methylpiperazin-2-one.

Molecular Properties

Compound Name(5S)-4-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-[4-(trifluoromethyl)phenyl]piperazin-2-yl]methyl]-5-methylpiperazin-2-one
PubChem CID88878814
Molecular FormulaC21H27F3N4O3S2
Molecular Weight504.60 g/mol
Exact Mass504.15
IUPAC Name(5S)-4-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-[4-(trifluoromethyl)phenyl]piperazin-2-yl]methyl]-5-methylpiperazin-2-one
SMILESC[C@H]1CNC(=O)CN1C[C@H]1CN(S(=O)(=O)C2CC=CS2)CCN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H27F3N4O3S2/c1-15-11-25-19(29)14-26(15)12-18-13-27(33(30,31)20-3-2-10-32-20)8-9-28(18)17-6-4-16(5-7-17)21(22,23)24/h2,4-7,10,15,18,20H,3,8-9,11-14H2,1H3,(H,25,29)/t15-,18-,20?/m0/s1
InChIKeyRHLLXXLZUNOHJM-JBJJAQNESA-N
XLogP2.32
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-5-methyl-4-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one
CID 88876763
(1R,5S)-9-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-(4-hydroxyphenyl)piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 88878868
4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one
CID 66582962
(3S)-3-methyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one
CID 66583431
1,1,1,3,3,3-hexafluoro-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 56932571
bis(2-[4-[(2S)-2-[[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol);bis(2-[4-[(2S)-2-[[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol)
CID 160744655
3,3-dimethyl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one
CID 66583193
(2R)-2-[4-[(2S)-2-[(2,6-dimethylpiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66583400
2-[4-[(2S)-2-[(3-ethylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582390
4-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one
CID 87058656
(3S)-3-methyl-4-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one
CID 88876498
1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-4-one
CID 66582674

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-[4-(trifluoromethyl)phenyl]piperazin-2-yl]methyl]-5-methylpiperazin-2-one?
The IUPAC name of (5S)-4-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-[4-(trifluoromethyl)phenyl]piperazin-2-yl]methyl]-5-methylpiperazin-2-one (CID 88878814) is (5S)-4-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-[4-(trifluoromethyl)phenyl]piperazin-2-yl]methyl]-5-methylpiperazin-2-one.
What is the SMILES notation for (5S)-4-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-[4-(trifluoromethyl)phenyl]piperazin-2-yl]methyl]-5-methylpiperazin-2-one?
The canonical SMILES for (5S)-4-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-[4-(trifluoromethyl)phenyl]piperazin-2-yl]methyl]-5-methylpiperazin-2-one is C[C@H]1CNC(=O)CN1C[C@H]1CN(S(=O)(=O)C2CC=CS2)CCN1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (5S)-4-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-[4-(trifluoromethyl)phenyl]piperazin-2-yl]methyl]-5-methylpiperazin-2-one?
The InChIKey is RHLLXXLZUNOHJM-JBJJAQNESA-N. The full InChI is InChI=1S/C21H27F3N4O3S2/c1-15-11-25-19(29)14-26(15)12-18-13-27(33(30,31)20-3-2-10-32-20)8-9-28(18)17-6-4-16(5-7-17)21(22,23)24/h2,4-7,10,15,18,20H,3,8-9,11-14H2,1H3,(H,25,29)/t15-,18-,20?/m0/s1.
What are the key properties of (5S)-4-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-[4-(trifluoromethyl)phenyl]piperazin-2-yl]methyl]-5-methylpiperazin-2-one?
(5S)-4-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-[4-(trifluoromethyl)phenyl]piperazin-2-yl]methyl]-5-methylpiperazin-2-one has a molecular weight of 504.60 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[[(2S)-4-(2,3-dihydrothiophen-2-ylsulfonyl)-1-[4-(trifluoromethyl)phenyl]piperazin-2-yl]methyl]-5-methylpiperazin-2-one is sourced from PubChem (CID 88878814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).