(5S,6R,8S,9S,10S)-8-(4-chlorophenyl)-6-hydroxy-1,6-dimethyl-9-nitro-3-phenyl-10-[2-(trifluoromethyl)phenyl]-2,3-diazaspiro[4.5]dec-1-en-4-one

C29H25ClF3N3O4 — CID 132532324

IUPAC(5S,6R,8S,9S,10S)-8-(4-chlorophenyl)-6-hydroxy-1,6-dimethyl-9-nitro-3-phenyl-10-[2-(trifluoromethyl)phenyl]-2,3-diazaspiro[4.5]dec-1-en-4-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@]12[C@H](c1ccccc1C(F)(F)F)[C@@H]([N+](=O)[O-])[C@H](c1ccc(Cl)cc1)C[C@@]2(C)O
InChIInChI=1S/C29H25ClF3N3O4/c1-17-28(26(37)35(34-17)20-8-4-3-5-9-20)24(21-10-6-7-11-23(21)29(31,32)33)25(36(39)40)22(16-27(28,2)38)18-12-14-19(30)15-13-18/h3-15,22,24-25,38H,16H2,1-2H3/t22-,24+,25-,27+,28-/m0/s1
InChIKeyWSEWCHPLDPNRFF-AVPYRDBJSA-N
MW571.98 g/mol
LogP6.44
Rot. Bonds4

About (5S,6R,8S,9S,10S)-8-(4-chlorophenyl)-6-hydroxy-1,6-dimethyl-9-nitro-3-phenyl-10-[2-(trifluoromethyl)phenyl]-2,3-diazaspiro[4.5]dec-1-en-4-one

(5S,6R,8S,9S,10S)-8-(4-chlorophenyl)-6-hydroxy-1,6-dimethyl-9-nitro-3-phenyl-10-[2-(trifluoromethyl)phenyl]-2,3-diazaspiro[4.5]dec-1-en-4-one (PubChem CID 132532324) has the molecular formula C29H25ClF3N3O4 and a molecular weight of 571.98 g/mol. Its IUPAC name is (5S,6R,8S,9S,10S)-8-(4-chlorophenyl)-6-hydroxy-1,6-dimethyl-9-nitro-3-phenyl-10-[2-(trifluoromethyl)phenyl]-2,3-diazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name(5S,6R,8S,9S,10S)-8-(4-chlorophenyl)-6-hydroxy-1,6-dimethyl-9-nitro-3-phenyl-10-[2-(trifluoromethyl)phenyl]-2,3-diazaspiro[4.5]dec-1-en-4-one
PubChem CID132532324
Molecular FormulaC29H25ClF3N3O4
Molecular Weight571.98 g/mol
Exact Mass571.15
IUPAC Name(5S,6R,8S,9S,10S)-8-(4-chlorophenyl)-6-hydroxy-1,6-dimethyl-9-nitro-3-phenyl-10-[2-(trifluoromethyl)phenyl]-2,3-diazaspiro[4.5]dec-1-en-4-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@]12[C@H](c1ccccc1C(F)(F)F)[C@@H]([N+](=O)[O-])[C@H](c1ccc(Cl)cc1)C[C@@]2(C)O
InChIInChI=1S/C29H25ClF3N3O4/c1-17-28(26(37)35(34-17)20-8-4-3-5-9-20)24(21-10-6-7-11-23(21)29(31,32)33)25(36(39)40)22(16-27(28,2)38)18-12-14-19(30)15-13-18/h3-15,22,24-25,38H,16H2,1-2H3/t22-,24+,25-,27+,28-/m0/s1
InChIKeyWSEWCHPLDPNRFF-AVPYRDBJSA-N
XLogP6.44
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.98
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5S,6R,8S,9S,10S)-8-(4-chlorophenyl)-6-hydroxy-1,6-dimethyl-9-nitro-3-phenyl-10-[2-(trifluoromethyl)phenyl]-2,3-diazaspiro[4.5]dec-1-en-4-one with MolForge

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Related Compounds

(5S,6R,8S,9S,10S)-8-(4-chlorophenyl)-6-hydroxy-1,6-dimethyl-9-nitro-3,10-diphenyl-2,3-diazaspiro[4.5]dec-1-en-4-one
CID 132532313
(5S,6S)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234903
(5R,6R)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234906
4-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
CID 43834929
methyl (1R,2S,3R,4R)-3'-methyl-5'-oxo-1'-phenyl-2-(trifluoromethyl)spiro[bicyclo[2.2.1]hept-5-ene-3,4'-pyrazole]-2-carboxylate
CID 100822874
(2R,4R,5R)-4-(4-chlorophenyl)-2-methyl-5-nitrooxan-2-ol
CID 51041415
3-(4-chlorophenyl)-6-methyl-2-oxido-8-phenyl-1-oxa-7,8-diaza-2-azoniaspiro[4.4]nona-2,6-dien-9-one
CID 177478452
4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
CID 847413
(6R,10S)-1-methyl-6,10-bis(4-nitrophenyl)-3-phenyl-2,3,7,9-tetrazaspiro[4.5]dec-1-ene-4,8-dione
CID 71553118
trans-(3S,5S)-3,5-bis(4-chlorophenyl)-4-nitrocyclohexan-1-one
CID 132570421
(5S,6R,7S)-1-tert-butyl-7-(4-chlorophenyl)-3-phenyl-6-[(E)-2-phenylethenyl]-2,3-diazaspiro[4.4]non-1-ene-4,9-dione
CID 132505139
1-(4-chlorophenyl)-3-(4-ethyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl)pyrrolidine-2,5-dione
CID 56965008

Frequently Asked Questions

What is the IUPAC name of (5S,6R,8S,9S,10S)-8-(4-chlorophenyl)-6-hydroxy-1,6-dimethyl-9-nitro-3-phenyl-10-[2-(trifluoromethyl)phenyl]-2,3-diazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of (5S,6R,8S,9S,10S)-8-(4-chlorophenyl)-6-hydroxy-1,6-dimethyl-9-nitro-3-phenyl-10-[2-(trifluoromethyl)phenyl]-2,3-diazaspiro[4.5]dec-1-en-4-one (CID 132532324) is (5S,6R,8S,9S,10S)-8-(4-chlorophenyl)-6-hydroxy-1,6-dimethyl-9-nitro-3-phenyl-10-[2-(trifluoromethyl)phenyl]-2,3-diazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for (5S,6R,8S,9S,10S)-8-(4-chlorophenyl)-6-hydroxy-1,6-dimethyl-9-nitro-3-phenyl-10-[2-(trifluoromethyl)phenyl]-2,3-diazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for (5S,6R,8S,9S,10S)-8-(4-chlorophenyl)-6-hydroxy-1,6-dimethyl-9-nitro-3-phenyl-10-[2-(trifluoromethyl)phenyl]-2,3-diazaspiro[4.5]dec-1-en-4-one is CC1=NN(c2ccccc2)C(=O)[C@@]12[C@H](c1ccccc1C(F)(F)F)[C@@H]([N+](=O)[O-])[C@H](c1ccc(Cl)cc1)C[C@@]2(C)O.
What is the InChIKey of (5S,6R,8S,9S,10S)-8-(4-chlorophenyl)-6-hydroxy-1,6-dimethyl-9-nitro-3-phenyl-10-[2-(trifluoromethyl)phenyl]-2,3-diazaspiro[4.5]dec-1-en-4-one?
The InChIKey is WSEWCHPLDPNRFF-AVPYRDBJSA-N. The full InChI is InChI=1S/C29H25ClF3N3O4/c1-17-28(26(37)35(34-17)20-8-4-3-5-9-20)24(21-10-6-7-11-23(21)29(31,32)33)25(36(39)40)22(16-27(28,2)38)18-12-14-19(30)15-13-18/h3-15,22,24-25,38H,16H2,1-2H3/t22-,24+,25-,27+,28-/m0/s1.
What are the key properties of (5S,6R,8S,9S,10S)-8-(4-chlorophenyl)-6-hydroxy-1,6-dimethyl-9-nitro-3-phenyl-10-[2-(trifluoromethyl)phenyl]-2,3-diazaspiro[4.5]dec-1-en-4-one?
(5S,6R,8S,9S,10S)-8-(4-chlorophenyl)-6-hydroxy-1,6-dimethyl-9-nitro-3-phenyl-10-[2-(trifluoromethyl)phenyl]-2,3-diazaspiro[4.5]dec-1-en-4-one has a molecular weight of 571.98 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,8S,9S,10S)-8-(4-chlorophenyl)-6-hydroxy-1,6-dimethyl-9-nitro-3-phenyl-10-[2-(trifluoromethyl)phenyl]-2,3-diazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 132532324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).