(2S)-1-[4-[[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]methyl]piperidin-1-yl]propan-2-ol

C15H25F3N4O — CID 95272331

IUPAC(2S)-1-[4-[[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]methyl]piperidin-1-yl]propan-2-ol
SMILESC[C@H](O)CN1CCC(CNCc2nccn2CC(F)(F)F)CC1
InChIInChI=1S/C15H25F3N4O/c1-12(23)10-21-5-2-13(3-6-21)8-19-9-14-20-4-7-22(14)11-15(16,17)18/h4,7,12-13,19,23H,2-3,5-6,8-11H2,1H3/t12-/m0/s1
InChIKeyCFTZWRFDJYYVQS-LBPRGKRZSA-N
MW334.39 g/mol
LogP1.63
Rot. Bonds7

About (2S)-1-[4-[[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]methyl]piperidin-1-yl]propan-2-ol

(2S)-1-[4-[[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]methyl]piperidin-1-yl]propan-2-ol (PubChem CID 95272331) has the molecular formula C15H25F3N4O and a molecular weight of 334.39 g/mol. Its IUPAC name is (2S)-1-[4-[[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]methyl]piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]methyl]piperidin-1-yl]propan-2-ol
PubChem CID95272331
Molecular FormulaC15H25F3N4O
Molecular Weight334.39 g/mol
Exact Mass334.20
IUPAC Name(2S)-1-[4-[[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]methyl]piperidin-1-yl]propan-2-ol
SMILESC[C@H](O)CN1CCC(CNCc2nccn2CC(F)(F)F)CC1
InChIInChI=1S/C15H25F3N4O/c1-12(23)10-21-5-2-13(3-6-21)8-19-9-14-20-4-7-22(14)11-15(16,17)18/h4,7,12-13,19,23H,2-3,5-6,8-11H2,1H3/t12-/m0/s1
InChIKeyCFTZWRFDJYYVQS-LBPRGKRZSA-N
XLogP1.63
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]methyl]piperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[4-[[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]methyl]piperidin-1-yl]propan-2-ol (CID 95272331) is (2S)-1-[4-[[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]methyl]piperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]methyl]piperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[4-[[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]methyl]piperidin-1-yl]propan-2-ol is C[C@H](O)CN1CCC(CNCc2nccn2CC(F)(F)F)CC1.
What is the InChIKey of (2S)-1-[4-[[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]methyl]piperidin-1-yl]propan-2-ol?
The InChIKey is CFTZWRFDJYYVQS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H25F3N4O/c1-12(23)10-21-5-2-13(3-6-21)8-19-9-14-20-4-7-22(14)11-15(16,17)18/h4,7,12-13,19,23H,2-3,5-6,8-11H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-1-[4-[[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]methyl]piperidin-1-yl]propan-2-ol?
(2S)-1-[4-[[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]methyl]piperidin-1-yl]propan-2-ol has a molecular weight of 334.39 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]methyl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 95272331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).