(3S,5R)-1-(2-imidazol-1-ylethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol

C16H18F3N3O — CID 129471341

IUPAC(3S,5R)-1-(2-imidazol-1-ylethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESO[C@H]1C[C@H](c2cccc(C(F)(F)F)c2)N(CCn2ccnc2)C1
InChIInChI=1S/C16H18F3N3O/c17-16(18,19)13-3-1-2-12(8-13)15-9-14(23)10-22(15)7-6-21-5-4-20-11-21/h1-5,8,11,14-15,23H,6-7,9-10H2/t14-,15+/m0/s1
InChIKeyZCDBXCRGMDDTLG-LSDHHAIUSA-N
MW325.33 g/mol
LogP2.71
Rot. Bonds4

About (3S,5R)-1-(2-imidazol-1-ylethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol

(3S,5R)-1-(2-imidazol-1-ylethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol (PubChem CID 129471341) has the molecular formula C16H18F3N3O and a molecular weight of 325.33 g/mol. Its IUPAC name is (3S,5R)-1-(2-imidazol-1-ylethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-1-(2-imidazol-1-ylethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
PubChem CID129471341
Molecular FormulaC16H18F3N3O
Molecular Weight325.33 g/mol
Exact Mass325.14
IUPAC Name(3S,5R)-1-(2-imidazol-1-ylethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESO[C@H]1C[C@H](c2cccc(C(F)(F)F)c2)N(CCn2ccnc2)C1
InChIInChI=1S/C16H18F3N3O/c17-16(18,19)13-3-1-2-12(8-13)15-9-14(23)10-22(15)7-6-21-5-4-20-11-21/h1-5,8,11,14-15,23H,6-7,9-10H2/t14-,15+/m0/s1
InChIKeyZCDBXCRGMDDTLG-LSDHHAIUSA-N
XLogP2.71
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5S)-5-(3-fluorophenyl)-1-(2-imidazol-1-ylethyl)pyrrolidin-3-ol
CID 129480887
(3S,5R)-5-(3,4-difluorophenyl)-1-(2-imidazol-1-ylethyl)pyrrolidin-3-ol
CID 129446966
(3R,5R)-1-[(3-methylimidazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129393579
(3R,5R)-1-[(2-methylpyrazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129372706
(3R,5R)-1-(pyridin-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 125135716
(3S,5S)-1-(pyrimidin-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129398116
2-[4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 128978262
(3S,5S)-1-(1H-imidazol-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 97155334
(3S,5R)-1-[(6-methoxypyridazin-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129481895
(3S,5R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129393602
N-ethyl-2-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-methylacetamide
CID 129447306
(3S,5R)-1-[(4-aminopyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129393583

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-(2-imidazol-1-ylethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The IUPAC name of (3S,5R)-1-(2-imidazol-1-ylethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol (CID 129471341) is (3S,5R)-1-(2-imidazol-1-ylethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,5R)-1-(2-imidazol-1-ylethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,5R)-1-(2-imidazol-1-ylethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol is O[C@H]1C[C@H](c2cccc(C(F)(F)F)c2)N(CCn2ccnc2)C1.
What is the InChIKey of (3S,5R)-1-(2-imidazol-1-ylethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The InChIKey is ZCDBXCRGMDDTLG-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H18F3N3O/c17-16(18,19)13-3-1-2-12(8-13)15-9-14(23)10-22(15)7-6-21-5-4-20-11-21/h1-5,8,11,14-15,23H,6-7,9-10H2/t14-,15+/m0/s1.
What are the key properties of (3S,5R)-1-(2-imidazol-1-ylethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
(3S,5R)-1-(2-imidazol-1-ylethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol has a molecular weight of 325.33 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-(2-imidazol-1-ylethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 129471341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).