3,3-dimethyl-1-[(2S)-2-[5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanoyl]pyrrolidin-1-yl]pentane-1,2-dione

C23H26F7NO3 — CID 11005564

IUPAC3,3-dimethyl-1-[(2S)-2-[5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanoyl]pyrrolidin-1-yl]pentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)CCCCc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C23H26F7NO3/c1-4-22(2,3)20(33)21(34)31-11-7-9-13(31)14(32)10-6-5-8-12-16(24)18(26)15(23(28,29)30)19(27)17(12)25/h13H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyVAWIHHCJRBQOLP-ZDUSSCGKSA-N
MW497.45 g/mol
LogP5.54
Rot. Bonds9

About 3,3-dimethyl-1-[(2S)-2-[5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanoyl]pyrrolidin-1-yl]pentane-1,2-dione

3,3-dimethyl-1-[(2S)-2-[5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanoyl]pyrrolidin-1-yl]pentane-1,2-dione (PubChem CID 11005564) has the molecular formula C23H26F7NO3 and a molecular weight of 497.45 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(2S)-2-[5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanoyl]pyrrolidin-1-yl]pentane-1,2-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-[(2S)-2-[5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanoyl]pyrrolidin-1-yl]pentane-1,2-dione
PubChem CID11005564
Molecular FormulaC23H26F7NO3
Molecular Weight497.45 g/mol
Exact Mass497.18
IUPAC Name3,3-dimethyl-1-[(2S)-2-[5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanoyl]pyrrolidin-1-yl]pentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)CCCCc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C23H26F7NO3/c1-4-22(2,3)20(33)21(34)31-11-7-9-13(31)14(32)10-6-5-8-12-16(24)18(26)15(23(28,29)30)19(27)17(12)25/h13H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyVAWIHHCJRBQOLP-ZDUSSCGKSA-N
XLogP5.54
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.45
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(2S)-2-[5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanoyl]pyrrolidin-1-yl]pentane-1,2-dione?
The IUPAC name of 3,3-dimethyl-1-[(2S)-2-[5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanoyl]pyrrolidin-1-yl]pentane-1,2-dione (CID 11005564) is 3,3-dimethyl-1-[(2S)-2-[5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanoyl]pyrrolidin-1-yl]pentane-1,2-dione.
What is the SMILES notation for 3,3-dimethyl-1-[(2S)-2-[5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanoyl]pyrrolidin-1-yl]pentane-1,2-dione?
The canonical SMILES for 3,3-dimethyl-1-[(2S)-2-[5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanoyl]pyrrolidin-1-yl]pentane-1,2-dione is CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)CCCCc1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of 3,3-dimethyl-1-[(2S)-2-[5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanoyl]pyrrolidin-1-yl]pentane-1,2-dione?
The InChIKey is VAWIHHCJRBQOLP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H26F7NO3/c1-4-22(2,3)20(33)21(34)31-11-7-9-13(31)14(32)10-6-5-8-12-16(24)18(26)15(23(28,29)30)19(27)17(12)25/h13H,4-11H2,1-3H3/t13-/m0/s1.
What are the key properties of 3,3-dimethyl-1-[(2S)-2-[5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanoyl]pyrrolidin-1-yl]pentane-1,2-dione?
3,3-dimethyl-1-[(2S)-2-[5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanoyl]pyrrolidin-1-yl]pentane-1,2-dione has a molecular weight of 497.45 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(2S)-2-[5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pentanoyl]pyrrolidin-1-yl]pentane-1,2-dione is sourced from PubChem (CID 11005564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).