4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylic acid

C11H13F3N4O2 — CID 68500393

IUPAC4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C11H13F3N4O2/c12-11(13,14)8-2-3-15-9(16-8)17-4-1-5-18(7-6-17)10(19)20/h2-3H,1,4-7H2,(H,19,20)
InChIKeyUUJHCECVFUXXQQ-UHFFFAOYSA-N
MW290.24 g/mol
LogP1.69
Rot. Bonds1

About 4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylic acid

4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylic acid (PubChem CID 68500393) has the molecular formula C11H13F3N4O2 and a molecular weight of 290.24 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylic acid
PubChem CID68500393
Molecular FormulaC11H13F3N4O2
Molecular Weight290.24 g/mol
Exact Mass290.10
IUPAC Name4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C11H13F3N4O2/c12-11(13,14)8-2-3-15-9(16-8)17-4-1-5-18(7-6-17)10(19)20/h2-3H,1,4-7H2,(H,19,20)
InChIKeyUUJHCECVFUXXQQ-UHFFFAOYSA-N
XLogP1.69
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylic acid (CID 68500393) is 4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylic acid is O=C(O)N1CCCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylic acid?
The InChIKey is UUJHCECVFUXXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O2/c12-11(13,14)8-2-3-15-9(16-8)17-4-1-5-18(7-6-17)10(19)20/h2-3H,1,4-7H2,(H,19,20).
What are the key properties of 4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylic acid?
4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylic acid has a molecular weight of 290.24 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 68500393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).