2-[[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C11H11F6N3O2 — CID 136813067

IUPAC2-[[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(CN2CC[C@](O)(C(F)(F)F)C2)[nH]1
InChIInChI=1S/C11H11F6N3O2/c12-10(13,14)6-3-8(21)19-7(18-6)4-20-2-1-9(22,5-20)11(15,16)17/h3,22H,1-2,4-5H2,(H,18,19,21)/t9-/m1/s1
InChIKeyXWNMATVGTRFZLM-SECBINFHSA-N
MW331.22 g/mol
LogP1.29
Rot. Bonds2

About 2-[[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136813067) has the molecular formula C11H11F6N3O2 and a molecular weight of 331.22 g/mol. Its IUPAC name is 2-[[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136813067
Molecular FormulaC11H11F6N3O2
Molecular Weight331.22 g/mol
Exact Mass331.08
IUPAC Name2-[[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(CN2CC[C@](O)(C(F)(F)F)C2)[nH]1
InChIInChI=1S/C11H11F6N3O2/c12-10(13,14)6-3-8(21)19-7(18-6)4-20-2-1-9(22,5-20)11(15,16)17/h3,22H,1-2,4-5H2,(H,18,19,21)/t9-/m1/s1
InChIKeyXWNMATVGTRFZLM-SECBINFHSA-N
XLogP1.29
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136813067) is 2-[[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(CN2CC[C@](O)(C(F)(F)F)C2)[nH]1.
What is the InChIKey of 2-[[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is XWNMATVGTRFZLM-SECBINFHSA-N. The full InChI is InChI=1S/C11H11F6N3O2/c12-10(13,14)6-3-8(21)19-7(18-6)4-20-2-1-9(22,5-20)11(15,16)17/h3,22H,1-2,4-5H2,(H,18,19,21)/t9-/m1/s1.
What are the key properties of 2-[[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 331.22 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136813067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).