5,5-dimethyl-1-[[(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]imidazolidine-2,4-dione

C25H29F3N4O5S2 — CID 88876499

IUPAC5,5-dimethyl-1-[[(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]imidazolidine-2,4-dione
SMILESCC1(C)C(=O)NC(=O)N1C[C@H]1CN(S(=O)(=O)C2=CC=CCC2=S)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C25H29F3N4O5S2/c1-23(2)21(33)29-22(34)32(23)15-18-14-30(39(36,37)20-7-5-4-6-19(20)38)12-13-31(18)17-10-8-16(9-11-17)24(3,35)25(26,27)28/h4-5,7-11,18,35H,6,12-15H2,1-3H3,(H,29,33,34)/t18-,24+/m1/s1
InChIKeyKIZNIPLDIVPEOU-KOSHJBKYSA-N
MW586.66 g/mol
LogP2.82
Rot. Bonds6

About 5,5-dimethyl-1-[[(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]imidazolidine-2,4-dione

5,5-dimethyl-1-[[(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]imidazolidine-2,4-dione (PubChem CID 88876499) has the molecular formula C25H29F3N4O5S2 and a molecular weight of 586.66 g/mol. Its IUPAC name is 5,5-dimethyl-1-[[(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]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5,5-dimethyl-1-[[(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]imidazolidine-2,4-dione
PubChem CID88876499
Molecular FormulaC25H29F3N4O5S2
Molecular Weight586.66 g/mol
Exact Mass586.15
IUPAC Name5,5-dimethyl-1-[[(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]imidazolidine-2,4-dione
SMILESCC1(C)C(=O)NC(=O)N1C[C@H]1CN(S(=O)(=O)C2=CC=CCC2=S)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C25H29F3N4O5S2/c1-23(2)21(33)29-22(34)32(23)15-18-14-30(39(36,37)20-7-5-4-6-19(20)38)12-13-31(18)17-10-8-16(9-11-17)24(3,35)25(26,27)28/h4-5,7-11,18,35H,6,12-15H2,1-3H3,(H,29,33,34)/t18-,24+/m1/s1
InChIKeyKIZNIPLDIVPEOU-KOSHJBKYSA-N
XLogP2.82
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.66
LogP ≤ 52.82
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': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-[[(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]imidazolidine-2,4-dione?
The IUPAC name of 5,5-dimethyl-1-[[(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]imidazolidine-2,4-dione (CID 88876499) is 5,5-dimethyl-1-[[(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]imidazolidine-2,4-dione.
What is the SMILES notation for 5,5-dimethyl-1-[[(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]imidazolidine-2,4-dione?
The canonical SMILES for 5,5-dimethyl-1-[[(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]imidazolidine-2,4-dione is CC1(C)C(=O)NC(=O)N1C[C@H]1CN(S(=O)(=O)C2=CC=CCC2=S)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1.
What is the InChIKey of 5,5-dimethyl-1-[[(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]imidazolidine-2,4-dione?
The InChIKey is KIZNIPLDIVPEOU-KOSHJBKYSA-N. The full InChI is InChI=1S/C25H29F3N4O5S2/c1-23(2)21(33)29-22(34)32(23)15-18-14-30(39(36,37)20-7-5-4-6-19(20)38)12-13-31(18)17-10-8-16(9-11-17)24(3,35)25(26,27)28/h4-5,7-11,18,35H,6,12-15H2,1-3H3,(H,29,33,34)/t18-,24+/m1/s1.
What are the key properties of 5,5-dimethyl-1-[[(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]imidazolidine-2,4-dione?
5,5-dimethyl-1-[[(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]imidazolidine-2,4-dione has a molecular weight of 586.66 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-[[(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]imidazolidine-2,4-dione is sourced from PubChem (CID 88876499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).