3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pentanoic acid

C17H23F3N4O3 — CID 2811512

IUPAC3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C17H23F3N4O3/c1-16(2,11-14(26)27)10-13(25)23-6-3-7-24(9-8-23)15-21-5-4-12(22-15)17(18,19)20/h4-5H,3,6-11H2,1-2H3,(H,26,27)
InChIKeyYZCUVYVBGOOCJB-UHFFFAOYSA-N
MW388.39 g/mol
LogP2.43
Rot. Bonds5

About 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pentanoic acid

3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pentanoic acid (PubChem CID 2811512) has the molecular formula C17H23F3N4O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pentanoic acid
PubChem CID2811512
Molecular FormulaC17H23F3N4O3
Molecular Weight388.39 g/mol
Exact Mass388.17
IUPAC Name3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C17H23F3N4O3/c1-16(2,11-14(26)27)10-13(25)23-6-3-7-24(9-8-23)15-21-5-4-12(22-15)17(18,19)20/h4-5H,3,6-11H2,1-2H3,(H,26,27)
InChIKeyYZCUVYVBGOOCJB-UHFFFAOYSA-N
XLogP2.43
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pentanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pentanoic acid (CID 2811512) is 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pentanoic acid is CC(C)(CC(=O)O)CC(=O)N1CCCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pentanoic acid?
The InChIKey is YZCUVYVBGOOCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O3/c1-16(2,11-14(26)27)10-13(25)23-6-3-7-24(9-8-23)15-21-5-4-12(22-15)17(18,19)20/h4-5H,3,6-11H2,1-2H3,(H,26,27).
What are the key properties of 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pentanoic acid?
3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pentanoic acid has a molecular weight of 388.39 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pentanoic acid is sourced from PubChem (CID 2811512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).