3-(1-propan-2-yltriazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol

C14H17F3N6O — CID 128977080

IUPAC3-(1-propan-2-yltriazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
SMILESCC(C)n1cc(C2(O)CCN(c3nccc(C(F)(F)F)n3)C2)nn1
InChIInChI=1S/C14H17F3N6O/c1-9(2)23-7-11(20-21-23)13(24)4-6-22(8-13)12-18-5-3-10(19-12)14(15,16)17/h3,5,7,9,24H,4,6,8H2,1-2H3
InChIKeyLTSAHSULXSFPIT-UHFFFAOYSA-N
MW342.33 g/mol
LogP1.77
Rot. Bonds3

About 3-(1-propan-2-yltriazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol

3-(1-propan-2-yltriazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol (PubChem CID 128977080) has the molecular formula C14H17F3N6O and a molecular weight of 342.33 g/mol. Its IUPAC name is 3-(1-propan-2-yltriazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name3-(1-propan-2-yltriazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
PubChem CID128977080
Molecular FormulaC14H17F3N6O
Molecular Weight342.33 g/mol
Exact Mass342.14
IUPAC Name3-(1-propan-2-yltriazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
SMILESCC(C)n1cc(C2(O)CCN(c3nccc(C(F)(F)F)n3)C2)nn1
InChIInChI=1S/C14H17F3N6O/c1-9(2)23-7-11(20-21-23)13(24)4-6-22(8-13)12-18-5-3-10(19-12)14(15,16)17/h3,5,7,9,24H,4,6,8H2,1-2H3
InChIKeyLTSAHSULXSFPIT-UHFFFAOYSA-N
XLogP1.77
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-propan-2-yltriazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The IUPAC name of 3-(1-propan-2-yltriazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol (CID 128977080) is 3-(1-propan-2-yltriazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for 3-(1-propan-2-yltriazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The canonical SMILES for 3-(1-propan-2-yltriazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol is CC(C)n1cc(C2(O)CCN(c3nccc(C(F)(F)F)n3)C2)nn1.
What is the InChIKey of 3-(1-propan-2-yltriazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The InChIKey is LTSAHSULXSFPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N6O/c1-9(2)23-7-11(20-21-23)13(24)4-6-22(8-13)12-18-5-3-10(19-12)14(15,16)17/h3,5,7,9,24H,4,6,8H2,1-2H3.
What are the key properties of 3-(1-propan-2-yltriazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
3-(1-propan-2-yltriazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol has a molecular weight of 342.33 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propan-2-yltriazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 128977080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).