2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C15H23F3N4O2 — CID 120963429

IUPAC2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)n1cc([C@@H]2CN(CC(=O)NCC(F)(F)F)C[C@H]2CO)cn1
InChIInChI=1S/C15H23F3N4O2/c1-10(2)22-5-11(3-20-22)13-6-21(4-12(13)8-23)7-14(24)19-9-15(16,17)18/h3,5,10,12-13,23H,4,6-9H2,1-2H3,(H,19,24)/t12-,13-/m0/s1
InChIKeyOBVWWJDGVATRDI-STQMWFEESA-N
MW348.37 g/mol
LogP1.15
Rot. Bonds6

About 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 120963429) has the molecular formula C15H23F3N4O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID120963429
Molecular FormulaC15H23F3N4O2
Molecular Weight348.37 g/mol
Exact Mass348.18
IUPAC Name2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)n1cc([C@@H]2CN(CC(=O)NCC(F)(F)F)C[C@H]2CO)cn1
InChIInChI=1S/C15H23F3N4O2/c1-10(2)22-5-11(3-20-22)13-6-21(4-12(13)8-23)7-14(24)19-9-15(16,17)18/h3,5,10,12-13,23H,4,6-9H2,1-2H3,(H,19,24)/t12-,13-/m0/s1
InChIKeyOBVWWJDGVATRDI-STQMWFEESA-N
XLogP1.15
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 120963429) is 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is CC(C)n1cc([C@@H]2CN(CC(=O)NCC(F)(F)F)C[C@H]2CO)cn1.
What is the InChIKey of 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is OBVWWJDGVATRDI-STQMWFEESA-N. The full InChI is InChI=1S/C15H23F3N4O2/c1-10(2)22-5-11(3-20-22)13-6-21(4-12(13)8-23)7-14(24)19-9-15(16,17)18/h3,5,10,12-13,23H,4,6-9H2,1-2H3,(H,19,24)/t12-,13-/m0/s1.
What are the key properties of 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 348.37 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 120963429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).