3-(2,2,2-trifluoroethoxy)-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one

C15H22F3N3O2 — CID 95735738

IUPAC3-(2,2,2-trifluoroethoxy)-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1nn(C)c(C)c1[C@@H]1CCCN1C(=O)CCOCC(F)(F)F
InChIInChI=1S/C15H22F3N3O2/c1-10-14(11(2)20(3)19-10)12-5-4-7-21(12)13(22)6-8-23-9-15(16,17)18/h12H,4-9H2,1-3H3/t12-/m0/s1
InChIKeyLPSXZMBLZZTSCT-LBPRGKRZSA-N
MW333.35 g/mol
LogP2.67
Rot. Bonds5

About 3-(2,2,2-trifluoroethoxy)-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one

3-(2,2,2-trifluoroethoxy)-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 95735738) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID95735738
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Name3-(2,2,2-trifluoroethoxy)-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1nn(C)c(C)c1[C@@H]1CCCN1C(=O)CCOCC(F)(F)F
InChIInChI=1S/C15H22F3N3O2/c1-10-14(11(2)20(3)19-10)12-5-4-7-21(12)13(22)6-8-23-9-15(16,17)18/h12H,4-9H2,1-3H3/t12-/m0/s1
InChIKeyLPSXZMBLZZTSCT-LBPRGKRZSA-N
XLogP2.67
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethoxy)-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one (CID 95735738) is 3-(2,2,2-trifluoroethoxy)-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one is Cc1nn(C)c(C)c1[C@@H]1CCCN1C(=O)CCOCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is LPSXZMBLZZTSCT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-10-14(11(2)20(3)19-10)12-5-4-7-21(12)13(22)6-8-23-9-15(16,17)18/h12H,4-9H2,1-3H3/t12-/m0/s1.
What are the key properties of 3-(2,2,2-trifluoroethoxy)-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one?
3-(2,2,2-trifluoroethoxy)-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 333.35 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxy)-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95735738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).