(2S,3S)-1,1,1-trifluoro-4-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentan-2-ol

C13H22F3N3O — CID 126814062

IUPAC(2S,3S)-1,1,1-trifluoro-4-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentan-2-ol
SMILESCc1nn(C)c(C)c1CN[C@@H](C(C)C)[C@H](O)C(F)(F)F
InChIInChI=1S/C13H22F3N3O/c1-7(2)11(12(20)13(14,15)16)17-6-10-8(3)18-19(5)9(10)4/h7,11-12,17,20H,6H2,1-5H3/t11-,12-/m0/s1
InChIKeyFMVBJXDIUBVGQZ-RYUDHWBXSA-N
MW293.33 g/mol
LogP2.07
Rot. Bonds5

About (2S,3S)-1,1,1-trifluoro-4-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentan-2-ol

(2S,3S)-1,1,1-trifluoro-4-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentan-2-ol (PubChem CID 126814062) has the molecular formula C13H22F3N3O and a molecular weight of 293.33 g/mol. Its IUPAC name is (2S,3S)-1,1,1-trifluoro-4-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentan-2-ol.

Molecular Properties

Compound Name(2S,3S)-1,1,1-trifluoro-4-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentan-2-ol
PubChem CID126814062
Molecular FormulaC13H22F3N3O
Molecular Weight293.33 g/mol
Exact Mass293.17
IUPAC Name(2S,3S)-1,1,1-trifluoro-4-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentan-2-ol
SMILESCc1nn(C)c(C)c1CN[C@@H](C(C)C)[C@H](O)C(F)(F)F
InChIInChI=1S/C13H22F3N3O/c1-7(2)11(12(20)13(14,15)16)17-6-10-8(3)18-19(5)9(10)4/h7,11-12,17,20H,6H2,1-5H3/t11-,12-/m0/s1
InChIKeyFMVBJXDIUBVGQZ-RYUDHWBXSA-N
XLogP2.07
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1,1,1-trifluoro-4-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentan-2-ol?
The IUPAC name of (2S,3S)-1,1,1-trifluoro-4-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentan-2-ol (CID 126814062) is (2S,3S)-1,1,1-trifluoro-4-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentan-2-ol.
What is the SMILES notation for (2S,3S)-1,1,1-trifluoro-4-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentan-2-ol?
The canonical SMILES for (2S,3S)-1,1,1-trifluoro-4-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentan-2-ol is Cc1nn(C)c(C)c1CN[C@@H](C(C)C)[C@H](O)C(F)(F)F.
What is the InChIKey of (2S,3S)-1,1,1-trifluoro-4-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentan-2-ol?
The InChIKey is FMVBJXDIUBVGQZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H22F3N3O/c1-7(2)11(12(20)13(14,15)16)17-6-10-8(3)18-19(5)9(10)4/h7,11-12,17,20H,6H2,1-5H3/t11-,12-/m0/s1.
What are the key properties of (2S,3S)-1,1,1-trifluoro-4-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentan-2-ol?
(2S,3S)-1,1,1-trifluoro-4-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentan-2-ol has a molecular weight of 293.33 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1,1,1-trifluoro-4-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentan-2-ol is sourced from PubChem (CID 126814062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).