(2R)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane

C14H16F3N5O — CID 97197141

IUPAC(2R)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane
SMILESFC(F)(F)c1ccnc(N2CCCO[C@@H](Cn3cccn3)C2)n1
InChIInChI=1S/C14H16F3N5O/c15-14(16,17)12-3-5-18-13(20-12)21-6-2-8-23-11(9-21)10-22-7-1-4-19-22/h1,3-5,7,11H,2,6,8-10H2/t11-/m1/s1
InChIKeyJVQUNXGQYGTDEH-LLVKDONJSA-N
MW327.31 g/mol
LogP1.99
Rot. Bonds3

About (2R)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane

(2R)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane (PubChem CID 97197141) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is (2R)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane.

Molecular Properties

Compound Name(2R)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane
PubChem CID97197141
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC Name(2R)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane
SMILESFC(F)(F)c1ccnc(N2CCCO[C@@H](Cn3cccn3)C2)n1
InChIInChI=1S/C14H16F3N5O/c15-14(16,17)12-3-5-18-13(20-12)21-6-2-8-23-11(9-21)10-22-7-1-4-19-22/h1,3-5,7,11H,2,6,8-10H2/t11-/m1/s1
InChIKeyJVQUNXGQYGTDEH-LLVKDONJSA-N
XLogP1.99
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane?
The IUPAC name of (2R)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane (CID 97197141) is (2R)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane.
What is the SMILES notation for (2R)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane?
The canonical SMILES for (2R)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane is FC(F)(F)c1ccnc(N2CCCO[C@@H](Cn3cccn3)C2)n1.
What is the InChIKey of (2R)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane?
The InChIKey is JVQUNXGQYGTDEH-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16F3N5O/c15-14(16,17)12-3-5-18-13(20-12)21-6-2-8-23-11(9-21)10-22-7-1-4-19-22/h1,3-5,7,11H,2,6,8-10H2/t11-/m1/s1.
What are the key properties of (2R)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane?
(2R)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane has a molecular weight of 327.31 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane is sourced from PubChem (CID 97197141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).