(3R,5S)-5-(2,5-difluorophenyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidin-3-ol

C16H18F2N2OS — CID 98874115

IUPAC(3R,5S)-5-(2,5-difluorophenyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidin-3-ol
SMILESCc1ncsc1CCN1C[C@H](O)C[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C16H18F2N2OS/c1-10-16(22-9-19-10)4-5-20-8-12(21)7-15(20)13-6-11(17)2-3-14(13)18/h2-3,6,9,12,15,21H,4-5,7-8H2,1H3/t12-,15+/m1/s1
InChIKeyAWFGNESDHGVXGY-DOMZBBRYSA-N
MW324.40 g/mol
LogP3.08
Rot. Bonds4

About (3R,5S)-5-(2,5-difluorophenyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidin-3-ol

(3R,5S)-5-(2,5-difluorophenyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidin-3-ol (PubChem CID 98874115) has the molecular formula C16H18F2N2OS and a molecular weight of 324.40 g/mol. Its IUPAC name is (3R,5S)-5-(2,5-difluorophenyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-(2,5-difluorophenyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidin-3-ol
PubChem CID98874115
Molecular FormulaC16H18F2N2OS
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name(3R,5S)-5-(2,5-difluorophenyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidin-3-ol
SMILESCc1ncsc1CCN1C[C@H](O)C[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C16H18F2N2OS/c1-10-16(22-9-19-10)4-5-20-8-12(21)7-15(20)13-6-11(17)2-3-14(13)18/h2-3,6,9,12,15,21H,4-5,7-8H2,1H3/t12-,15+/m1/s1
InChIKeyAWFGNESDHGVXGY-DOMZBBRYSA-N
XLogP3.08
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,5-difluorophenyl)-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-ol
CID 71844705
(3R,5S)-5-(2,5-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol
CID 129447541
methyl 3-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]propanoate
CID 97240020
(3S,5R)-5-(2,5-difluorophenyl)-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 129372719
(3S,5R)-5-(2,5-difluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 129397668
(3S,5S)-5-(2,5-difluorophenyl)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-ol
CID 100657073
(3R,5R)-1-tert-butyl-5-(2,5-difluorophenyl)pyrrolidin-3-ol
CID 158694292
4-[[2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzamide
CID 128975885
2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 129380422
4-[[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 129471230
(3S,5R)-5-(2,5-difluorophenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 129398125
(3S,5S)-5-(2,5-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrrolidin-3-ol
CID 129380364

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(2,5-difluorophenyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-(2,5-difluorophenyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidin-3-ol (CID 98874115) is (3R,5S)-5-(2,5-difluorophenyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-(2,5-difluorophenyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-(2,5-difluorophenyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidin-3-ol is Cc1ncsc1CCN1C[C@H](O)C[C@H]1c1cc(F)ccc1F.
What is the InChIKey of (3R,5S)-5-(2,5-difluorophenyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidin-3-ol?
The InChIKey is AWFGNESDHGVXGY-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H18F2N2OS/c1-10-16(22-9-19-10)4-5-20-8-12(21)7-15(20)13-6-11(17)2-3-14(13)18/h2-3,6,9,12,15,21H,4-5,7-8H2,1H3/t12-,15+/m1/s1.
What are the key properties of (3R,5S)-5-(2,5-difluorophenyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidin-3-ol?
(3R,5S)-5-(2,5-difluorophenyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidin-3-ol has a molecular weight of 324.40 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(2,5-difluorophenyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidin-3-ol is sourced from PubChem (CID 98874115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).