(4R,5S)-9-methyl-7-(2-methyl-4-nitrophenyl)-2-[4-nitro-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-2,7-diazaspiro[4.4]nonane-1,3,6,8-tetrone

C23H14F6N4O8 — CID 167618927

IUPAC(4R,5S)-9-methyl-7-(2-methyl-4-nitrophenyl)-2-[4-nitro-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-2,7-diazaspiro[4.4]nonane-1,3,6,8-tetrone
SMILESCc1cc([N+](=O)[O-])ccc1N1C(=O)C(C)[C@]2(C1=O)C(=O)N(c1ccc([N+](=O)[O-])cc1C(F)(F)F)C(=O)[C@@H]2C(F)(F)F
InChIInChI=1S/C23H14F6N4O8/c1-9-7-11(32(38)39)3-5-14(9)30-17(34)10(2)21(19(30)36)16(23(27,28)29)18(35)31(20(21)37)15-6-4-12(33(40)41)8-13(15)22(24,25)26/h3-8,10,16H,1-2H3/t10?,16-,21-/m0/s1
InChIKeyKMGCBZBQVIWYEF-ZQQGWFCYSA-N
MW588.37 g/mol
LogP4.08
Rot. Bonds4

About (4R,5S)-9-methyl-7-(2-methyl-4-nitrophenyl)-2-[4-nitro-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-2,7-diazaspiro[4.4]nonane-1,3,6,8-tetrone

(4R,5S)-9-methyl-7-(2-methyl-4-nitrophenyl)-2-[4-nitro-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-2,7-diazaspiro[4.4]nonane-1,3,6,8-tetrone (PubChem CID 167618927) has the molecular formula C23H14F6N4O8 and a molecular weight of 588.37 g/mol. Its IUPAC name is (4R,5S)-9-methyl-7-(2-methyl-4-nitrophenyl)-2-[4-nitro-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-2,7-diazaspiro[4.4]nonane-1,3,6,8-tetrone.

Molecular Properties

Compound Name(4R,5S)-9-methyl-7-(2-methyl-4-nitrophenyl)-2-[4-nitro-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-2,7-diazaspiro[4.4]nonane-1,3,6,8-tetrone
PubChem CID167618927
Molecular FormulaC23H14F6N4O8
Molecular Weight588.37 g/mol
Exact Mass588.07
IUPAC Name(4R,5S)-9-methyl-7-(2-methyl-4-nitrophenyl)-2-[4-nitro-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-2,7-diazaspiro[4.4]nonane-1,3,6,8-tetrone
SMILESCc1cc([N+](=O)[O-])ccc1N1C(=O)C(C)[C@]2(C1=O)C(=O)N(c1ccc([N+](=O)[O-])cc1C(F)(F)F)C(=O)[C@@H]2C(F)(F)F
InChIInChI=1S/C23H14F6N4O8/c1-9-7-11(32(38)39)3-5-14(9)30-17(34)10(2)21(19(30)36)16(23(27,28)29)18(35)31(20(21)37)15-6-4-12(33(40)41)8-13(15)22(24,25)26/h3-8,10,16H,1-2H3/t10?,16-,21-/m0/s1
InChIKeyKMGCBZBQVIWYEF-ZQQGWFCYSA-N
XLogP4.08
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.37
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-9-methyl-7-(2-methyl-4-nitrophenyl)-2-[4-nitro-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-2,7-diazaspiro[4.4]nonane-1,3,6,8-tetrone?
The IUPAC name of (4R,5S)-9-methyl-7-(2-methyl-4-nitrophenyl)-2-[4-nitro-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-2,7-diazaspiro[4.4]nonane-1,3,6,8-tetrone (CID 167618927) is (4R,5S)-9-methyl-7-(2-methyl-4-nitrophenyl)-2-[4-nitro-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-2,7-diazaspiro[4.4]nonane-1,3,6,8-tetrone.
What is the SMILES notation for (4R,5S)-9-methyl-7-(2-methyl-4-nitrophenyl)-2-[4-nitro-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-2,7-diazaspiro[4.4]nonane-1,3,6,8-tetrone?
The canonical SMILES for (4R,5S)-9-methyl-7-(2-methyl-4-nitrophenyl)-2-[4-nitro-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-2,7-diazaspiro[4.4]nonane-1,3,6,8-tetrone is Cc1cc([N+](=O)[O-])ccc1N1C(=O)C(C)[C@]2(C1=O)C(=O)N(c1ccc([N+](=O)[O-])cc1C(F)(F)F)C(=O)[C@@H]2C(F)(F)F.
What is the InChIKey of (4R,5S)-9-methyl-7-(2-methyl-4-nitrophenyl)-2-[4-nitro-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-2,7-diazaspiro[4.4]nonane-1,3,6,8-tetrone?
The InChIKey is KMGCBZBQVIWYEF-ZQQGWFCYSA-N. The full InChI is InChI=1S/C23H14F6N4O8/c1-9-7-11(32(38)39)3-5-14(9)30-17(34)10(2)21(19(30)36)16(23(27,28)29)18(35)31(20(21)37)15-6-4-12(33(40)41)8-13(15)22(24,25)26/h3-8,10,16H,1-2H3/t10?,16-,21-/m0/s1.
What are the key properties of (4R,5S)-9-methyl-7-(2-methyl-4-nitrophenyl)-2-[4-nitro-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-2,7-diazaspiro[4.4]nonane-1,3,6,8-tetrone?
(4R,5S)-9-methyl-7-(2-methyl-4-nitrophenyl)-2-[4-nitro-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-2,7-diazaspiro[4.4]nonane-1,3,6,8-tetrone has a molecular weight of 588.37 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-9-methyl-7-(2-methyl-4-nitrophenyl)-2-[4-nitro-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-2,7-diazaspiro[4.4]nonane-1,3,6,8-tetrone is sourced from PubChem (CID 167618927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).