2-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]propane-1,3-diol

C12H16F3N3O2 — CID 95787424

IUPAC2-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]propane-1,3-diol
SMILESOCC(CO)[C@H]1CCN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)10-1-3-16-11(17-10)18-4-2-8(5-18)9(6-19)7-20/h1,3,8-9,19-20H,2,4-7H2/t8-/m0/s1
InChIKeyQITSRCRXJSQGQR-QMMMGPOBSA-N
MW291.27 g/mol
LogP0.92
Rot. Bonds4

About 2-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]propane-1,3-diol

2-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]propane-1,3-diol (PubChem CID 95787424) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]propane-1,3-diol
PubChem CID95787424
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name2-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]propane-1,3-diol
SMILESOCC(CO)[C@H]1CCN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)10-1-3-16-11(17-10)18-4-2-8(5-18)9(6-19)7-20/h1,3,8-9,19-20H,2,4-7H2/t8-/m0/s1
InChIKeyQITSRCRXJSQGQR-QMMMGPOBSA-N
XLogP0.92
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]propane-1,3-diol?
The IUPAC name of 2-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]propane-1,3-diol (CID 95787424) is 2-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]propane-1,3-diol.
What is the SMILES notation for 2-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]propane-1,3-diol?
The canonical SMILES for 2-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]propane-1,3-diol is OCC(CO)[C@H]1CCN(c2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 2-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]propane-1,3-diol?
The InChIKey is QITSRCRXJSQGQR-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c13-12(14,15)10-1-3-16-11(17-10)18-4-2-8(5-18)9(6-19)7-20/h1,3,8-9,19-20H,2,4-7H2/t8-/m0/s1.
What are the key properties of 2-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]propane-1,3-diol?
2-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]propane-1,3-diol has a molecular weight of 291.27 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]propane-1,3-diol is sourced from PubChem (CID 95787424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).