(5R,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C23H29F3N4O5S — CID 95167786

IUPAC(5R,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESC[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC1)C2=O
InChIInChI=1S/C23H29F3N4O5S/c1-14-10-22(2,3)13-23(11-14)20(32)30(21(33)27-23)12-17(31)28-6-8-29(9-7-28)36(34,35)16-5-4-15(24)18(25)19(16)26/h4-5,14H,6-13H2,1-3H3,(H,27,33)/t14-,23-/m1/s1
InChIKeyHCHNAPRWUHYVPI-QKFKETGDSA-N
MW530.57 g/mol
LogP2.07
Rot. Bonds4

About (5R,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

(5R,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 95167786) has the molecular formula C23H29F3N4O5S and a molecular weight of 530.57 g/mol. Its IUPAC name is (5R,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5R,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID95167786
Molecular FormulaC23H29F3N4O5S
Molecular Weight530.57 g/mol
Exact Mass530.18
IUPAC Name(5R,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESC[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC1)C2=O
InChIInChI=1S/C23H29F3N4O5S/c1-14-10-22(2,3)13-23(11-14)20(32)30(21(33)27-23)12-17(31)28-6-8-29(9-7-28)36(34,35)16-5-4-15(24)18(25)19(16)26/h4-5,14H,6-13H2,1-3H3,(H,27,33)/t14-,23-/m1/s1
InChIKeyHCHNAPRWUHYVPI-QKFKETGDSA-N
XLogP2.07
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (5R,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione with MolForge

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Related Compounds

(5S,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 31288417
3-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 46663950
1-[2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119354071
3-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 24819748
3-[2-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 55464839
(5R,9S)-7,7,9-trimethyl-3-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2525417
3-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 46448031
N-benzhydryl-2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2579653
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 98785312
N-[(2-fluorophenyl)methyl]-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 24982653
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 98785310
(5S,9R)-3-[2-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 97091250

Frequently Asked Questions

What is the IUPAC name of (5R,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5R,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 95167786) is (5R,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5R,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5R,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC1)C2=O.
What is the InChIKey of (5R,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is HCHNAPRWUHYVPI-QKFKETGDSA-N. The full InChI is InChI=1S/C23H29F3N4O5S/c1-14-10-22(2,3)13-23(11-14)20(32)30(21(33)27-23)12-17(31)28-6-8-29(9-7-28)36(34,35)16-5-4-15(24)18(25)19(16)26/h4-5,14H,6-13H2,1-3H3,(H,27,33)/t14-,23-/m1/s1.
What are the key properties of (5R,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
(5R,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 530.57 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R)-7,7,9-trimethyl-3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 95167786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).