(3S,4S)-4-propan-2-yloxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol

C14H20F3N3O2 — CID 56868405

IUPAC(3S,4S)-4-propan-2-yloxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol
SMILESCC(C)O[C@H]1CN(c2nccc(CCC(F)(F)F)n2)C[C@@H]1O
InChIInChI=1S/C14H20F3N3O2/c1-9(2)22-12-8-20(7-11(12)21)13-18-6-4-10(19-13)3-5-14(15,16)17/h4,6,9,11-12,21H,3,5,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyLBCJRXAEODGGKG-RYUDHWBXSA-N
MW319.33 g/mol
LogP1.95
Rot. Bonds5

About (3S,4S)-4-propan-2-yloxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol

(3S,4S)-4-propan-2-yloxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol (PubChem CID 56868405) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is (3S,4S)-4-propan-2-yloxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-propan-2-yloxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol
PubChem CID56868405
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name(3S,4S)-4-propan-2-yloxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol
SMILESCC(C)O[C@H]1CN(c2nccc(CCC(F)(F)F)n2)C[C@@H]1O
InChIInChI=1S/C14H20F3N3O2/c1-9(2)22-12-8-20(7-11(12)21)13-18-6-4-10(19-13)3-5-14(15,16)17/h4,6,9,11-12,21H,3,5,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyLBCJRXAEODGGKG-RYUDHWBXSA-N
XLogP1.95
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-4-propan-2-yloxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol with MolForge

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Related Compounds

[1-({Methyl[4-(3,3,3-trifluoropropyl)pyrimidin-2-YL]amino}methyl)cyclopropyl]methanol
CID 56917961
2-[4-(2-Ethoxyethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
CID 56863286
1-{[4-(3,3,3-Trifluoropropyl)pyrimidin-2-YL]amino}propan-2-OL
CID 56866102
N-(1,4-dioxan-2-ylmethyl)-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56866479
(3-Endo)-8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol
CID 56869053
N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56873098
(3S,4S)-1-(4-cyclopentylpyrimidin-2-yl)-4-propan-2-yloxypyrrolidin-3-ol
CID 56875567
(3S*,4S*)-4-(4-morpholinyl)-1-[4-(3,3,3-trifluoropropyl)-2-pyrimidinyl]-3-pyrrolidinol
CID 56885891
(6S)-6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepan-6-ol
CID 96360698
(6S)-4-(6-ethylpyrimidin-4-yl)-1,4-oxazepan-6-ol
CID 164641529
2-(beta-D-Ribofuranosyl)-4-(pentafluoroethyl)pyrimidine
CID 71732375
1-[4-(Trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
CID 64586057

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-propan-2-yloxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-propan-2-yloxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol (CID 56868405) is (3S,4S)-4-propan-2-yloxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-propan-2-yloxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-propan-2-yloxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol is CC(C)O[C@H]1CN(c2nccc(CCC(F)(F)F)n2)C[C@@H]1O.
What is the InChIKey of (3S,4S)-4-propan-2-yloxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The InChIKey is LBCJRXAEODGGKG-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-9(2)22-12-8-20(7-11(12)21)13-18-6-4-10(19-13)3-5-14(15,16)17/h4,6,9,11-12,21H,3,5,7-8H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (3S,4S)-4-propan-2-yloxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol?
(3S,4S)-4-propan-2-yloxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol has a molecular weight of 319.33 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-propan-2-yloxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 56868405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).