1-[[(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]piperidin-4-one

C25H30F3N3O4S2 — CID 87058509

IUPAC1-[[(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]piperidin-4-one
SMILESC[C@@](O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2CN2CCC(=O)CC2)cc1)C(F)(F)F
InChIInChI=1S/C25H30F3N3O4S2/c1-24(33,25(26,27)28)18-6-8-19(9-7-18)31-15-14-30(37(34,35)23-5-3-2-4-22(23)36)17-20(31)16-29-12-10-21(32)11-13-29/h2-3,5-9,20,33H,4,10-17H2,1H3/t20-,24+/m0/s1
InChIKeySQVFTZREKWIEQL-GBXCKJPGSA-N
MW557.66 g/mol
LogP3.16
Rot. Bonds6

About 1-[[(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]piperidin-4-one

1-[[(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]piperidin-4-one (PubChem CID 87058509) has the molecular formula C25H30F3N3O4S2 and a molecular weight of 557.66 g/mol. Its IUPAC name is 1-[[(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]piperidin-4-one.

Molecular Properties

Compound Name1-[[(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]piperidin-4-one
PubChem CID87058509
Molecular FormulaC25H30F3N3O4S2
Molecular Weight557.66 g/mol
Exact Mass557.16
IUPAC Name1-[[(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]piperidin-4-one
SMILESC[C@@](O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2CN2CCC(=O)CC2)cc1)C(F)(F)F
InChIInChI=1S/C25H30F3N3O4S2/c1-24(33,25(26,27)28)18-6-8-19(9-7-18)31-15-14-30(37(34,35)23-5-3-2-4-22(23)36)17-20(31)16-29-12-10-21(32)11-13-29/h2-3,5-9,20,33H,4,10-17H2,1H3/t20-,24+/m0/s1
InChIKeySQVFTZREKWIEQL-GBXCKJPGSA-N
XLogP3.16
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.66
LogP ≤ 53.16
H-Bond Donors ≤ 51
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 1-[[(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]piperidin-4-one?
The IUPAC name of 1-[[(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]piperidin-4-one (CID 87058509) is 1-[[(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]piperidin-4-one.
What is the SMILES notation for 1-[[(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]piperidin-4-one?
The canonical SMILES for 1-[[(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]piperidin-4-one is C[C@@](O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2CN2CCC(=O)CC2)cc1)C(F)(F)F.
What is the InChIKey of 1-[[(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]piperidin-4-one?
The InChIKey is SQVFTZREKWIEQL-GBXCKJPGSA-N. The full InChI is InChI=1S/C25H30F3N3O4S2/c1-24(33,25(26,27)28)18-6-8-19(9-7-18)31-15-14-30(37(34,35)23-5-3-2-4-22(23)36)17-20(31)16-29-12-10-21(32)11-13-29/h2-3,5-9,20,33H,4,10-17H2,1H3/t20-,24+/m0/s1.
What are the key properties of 1-[[(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]piperidin-4-one?
1-[[(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]piperidin-4-one has a molecular weight of 557.66 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(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]piperidin-4-one is sourced from PubChem (CID 87058509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).