3,3-dimethyl-5-oxo-5-[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoic acid

C25H27F3N2O4 — CID 163013907

IUPAC3,3-dimethyl-5-oxo-5-[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1C[C@H]2C[C@H](C1)c1ccc(-c3cccc(C(F)(F)F)c3)c(=O)n1C2
InChIInChI=1S/C25H27F3N2O4/c1-24(2,11-22(32)33)10-21(31)29-12-15-8-17(14-29)20-7-6-19(23(34)30(20)13-15)16-4-3-5-18(9-16)25(26,27)28/h3-7,9,15,17H,8,10-14H2,1-2H3,(H,32,33)/t15-,17-/m1/s1
InChIKeyHZVAPZAVWOBWIN-NVXWUHKLSA-N
MW476.50 g/mol
LogP4.37
Rot. Bonds5

About 3,3-dimethyl-5-oxo-5-[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoic acid

3,3-dimethyl-5-oxo-5-[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoic acid (PubChem CID 163013907) has the molecular formula C25H27F3N2O4 and a molecular weight of 476.50 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxo-5-[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoic acid
PubChem CID163013907
Molecular FormulaC25H27F3N2O4
Molecular Weight476.50 g/mol
Exact Mass476.19
IUPAC Name3,3-dimethyl-5-oxo-5-[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1C[C@H]2C[C@H](C1)c1ccc(-c3cccc(C(F)(F)F)c3)c(=O)n1C2
InChIInChI=1S/C25H27F3N2O4/c1-24(2,11-22(32)33)10-21(31)29-12-15-8-17(14-29)20-7-6-19(23(34)30(20)13-15)16-4-3-5-18(9-16)25(26,27)28/h3-7,9,15,17H,8,10-14H2,1-2H3,(H,32,33)/t15-,17-/m1/s1
InChIKeyHZVAPZAVWOBWIN-NVXWUHKLSA-N
XLogP4.37
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,3-dimethyl-5-oxo-5-[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxo-5-[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxo-5-[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoic acid (CID 163013907) is 3,3-dimethyl-5-oxo-5-[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxo-5-[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxo-5-[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoic acid is CC(C)(CC(=O)O)CC(=O)N1C[C@H]2C[C@H](C1)c1ccc(-c3cccc(C(F)(F)F)c3)c(=O)n1C2.
What is the InChIKey of 3,3-dimethyl-5-oxo-5-[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoic acid?
The InChIKey is HZVAPZAVWOBWIN-NVXWUHKLSA-N. The full InChI is InChI=1S/C25H27F3N2O4/c1-24(2,11-22(32)33)10-21(31)29-12-15-8-17(14-29)20-7-6-19(23(34)30(20)13-15)16-4-3-5-18(9-16)25(26,27)28/h3-7,9,15,17H,8,10-14H2,1-2H3,(H,32,33)/t15-,17-/m1/s1.
What are the key properties of 3,3-dimethyl-5-oxo-5-[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoic acid?
3,3-dimethyl-5-oxo-5-[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoic acid has a molecular weight of 476.50 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxo-5-[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoic acid is sourced from PubChem (CID 163013907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).