(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

C25H31F3N4O4S2 — CID 88876498

IUPAC(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
SMILESC[C@H]1C(=O)NCCN1C[C@H]1CN(S(=O)(=O)C2=CC=CCC2=S)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C25H31F3N4O4S2/c1-17-23(33)29-11-12-30(17)15-20-16-31(38(35,36)22-6-4-3-5-21(22)37)13-14-32(20)19-9-7-18(8-10-19)24(2,34)25(26,27)28/h3-4,6-10,17,20,34H,5,11-16H2,1-2H3,(H,29,33)/t17-,20-,24+/m0/s1
InChIKeyBYCZWCODNHKKRW-GERBCZOESA-N
MW572.68 g/mol
LogP2.31
Rot. Bonds6

About (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

(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 (PubChem CID 88876498) has the molecular formula C25H31F3N4O4S2 and a molecular weight of 572.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88876498
Molecular FormulaC25H31F3N4O4S2
Molecular Weight572.68 g/mol
Exact Mass572.17
IUPAC Name(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
SMILESC[C@H]1C(=O)NCCN1C[C@H]1CN(S(=O)(=O)C2=CC=CCC2=S)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C25H31F3N4O4S2/c1-17-23(33)29-11-12-30(17)15-20-16-31(38(35,36)22-6-4-3-5-21(22)37)13-14-32(20)19-9-7-18(8-10-19)24(2,34)25(26,27)28/h3-4,6-10,17,20,34H,5,11-16H2,1-2H3,(H,29,33)/t17-,20-,24+/m0/s1
InChIKeyBYCZWCODNHKKRW-GERBCZOESA-N
XLogP2.31
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.68
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C(=O)NCCN1C[C@H]1CN(S(=O)(=O)C2=CC=CCC2=S)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1.
What is the InChIKey of (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?
The InChIKey is BYCZWCODNHKKRW-GERBCZOESA-N. The full InChI is InChI=1S/C25H31F3N4O4S2/c1-17-23(33)29-11-12-30(17)15-20-16-31(38(35,36)22-6-4-3-5-21(22)37)13-14-32(20)19-9-7-18(8-10-19)24(2,34)25(26,27)28/h3-4,6-10,17,20,34H,5,11-16H2,1-2H3,(H,29,33)/t17-,20-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 572.68 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88876498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).