(3S,5R)-5-(3,4-difluorophenyl)-1-(2-imidazol-1-ylethyl)pyrrolidin-3-ol

C15H17F2N3O — CID 129446966

IUPAC(3S,5R)-5-(3,4-difluorophenyl)-1-(2-imidazol-1-ylethyl)pyrrolidin-3-ol
SMILESO[C@H]1C[C@H](c2ccc(F)c(F)c2)N(CCn2ccnc2)C1
InChIInChI=1S/C15H17F2N3O/c16-13-2-1-11(7-14(13)17)15-8-12(21)9-20(15)6-5-19-4-3-18-10-19/h1-4,7,10,12,15,21H,5-6,8-9H2/t12-,15+/m0/s1
InChIKeyBWSAULNYLYTTCD-SWLSCSKDSA-N
MW293.32 g/mol
LogP1.97
Rot. Bonds4

About (3S,5R)-5-(3,4-difluorophenyl)-1-(2-imidazol-1-ylethyl)pyrrolidin-3-ol

(3S,5R)-5-(3,4-difluorophenyl)-1-(2-imidazol-1-ylethyl)pyrrolidin-3-ol (PubChem CID 129446966) has the molecular formula C15H17F2N3O and a molecular weight of 293.32 g/mol. Its IUPAC name is (3S,5R)-5-(3,4-difluorophenyl)-1-(2-imidazol-1-ylethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-5-(3,4-difluorophenyl)-1-(2-imidazol-1-ylethyl)pyrrolidin-3-ol
PubChem CID129446966
Molecular FormulaC15H17F2N3O
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(3S,5R)-5-(3,4-difluorophenyl)-1-(2-imidazol-1-ylethyl)pyrrolidin-3-ol
SMILESO[C@H]1C[C@H](c2ccc(F)c(F)c2)N(CCn2ccnc2)C1
InChIInChI=1S/C15H17F2N3O/c16-13-2-1-11(7-14(13)17)15-8-12(21)9-20(15)6-5-19-4-3-18-10-19/h1-4,7,10,12,15,21H,5-6,8-9H2/t12-,15+/m0/s1
InChIKeyBWSAULNYLYTTCD-SWLSCSKDSA-N
XLogP1.97
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.97
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)-1-(2-imidazol-1-ylethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129471341
3-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-methylpropanamide
CID 129350554
(3R,5S)-5-(3,4-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol
CID 129447342
(3R,5R)-5-(3,4-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol
CID 100751335
(3S,5S)-1-[(1-cyclopentylpyrazol-3-yl)methyl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol
CID 129350541
5-(3,4-difluorophenyl)-1-(piperidin-4-ylmethyl)pyrrolidin-3-ol;hydrochloride
CID 120855129
(3R,5R)-5-(3,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-ol
CID 129350534
1-[[3-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]imidazole
CID 91430060
(3R,5S)-5-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol
CID 129350539
(3R,5R)-5-(3,4-difluorophenyl)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-ol
CID 100614284
1-[2-[(2R,4R)-2-(3-methoxyphenyl)-4-methylpyrrolidin-1-yl]ethyl]imidazole
CID 124733917

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(3,4-difluorophenyl)-1-(2-imidazol-1-ylethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,5R)-5-(3,4-difluorophenyl)-1-(2-imidazol-1-ylethyl)pyrrolidin-3-ol (CID 129446966) is (3S,5R)-5-(3,4-difluorophenyl)-1-(2-imidazol-1-ylethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,5R)-5-(3,4-difluorophenyl)-1-(2-imidazol-1-ylethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,5R)-5-(3,4-difluorophenyl)-1-(2-imidazol-1-ylethyl)pyrrolidin-3-ol is O[C@H]1C[C@H](c2ccc(F)c(F)c2)N(CCn2ccnc2)C1.
What is the InChIKey of (3S,5R)-5-(3,4-difluorophenyl)-1-(2-imidazol-1-ylethyl)pyrrolidin-3-ol?
The InChIKey is BWSAULNYLYTTCD-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H17F2N3O/c16-13-2-1-11(7-14(13)17)15-8-12(21)9-20(15)6-5-19-4-3-18-10-19/h1-4,7,10,12,15,21H,5-6,8-9H2/t12-,15+/m0/s1.
What are the key properties of (3S,5R)-5-(3,4-difluorophenyl)-1-(2-imidazol-1-ylethyl)pyrrolidin-3-ol?
(3S,5R)-5-(3,4-difluorophenyl)-1-(2-imidazol-1-ylethyl)pyrrolidin-3-ol has a molecular weight of 293.32 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(3,4-difluorophenyl)-1-(2-imidazol-1-ylethyl)pyrrolidin-3-ol is sourced from PubChem (CID 129446966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).