4-[2-[(3R)-1-[(5-fluoro-1,3-thiazol-2-yl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile

C21H21F4N3OS — CID 172512695

IUPAC4-[2-[(3R)-1-[(5-fluoro-1,3-thiazol-2-yl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile
SMILESN#Cc1ccc(CC[C@@]2(C3(C(F)(F)F)CCO3)CCN(Cc3ncc(F)s3)C2)cc1
InChIInChI=1S/C21H21F4N3OS/c22-17-12-27-18(30-17)13-28-9-7-19(14-28,20(8-10-29-20)21(23,24)25)6-5-15-1-3-16(11-26)4-2-15/h1-4,12H,5-10,13-14H2/t19-,20?/m1/s1
InChIKeyMECJSQLGCNARBT-FIWHBWSRSA-N
MW439.48 g/mol
LogP4.70
Rot. Bonds6

About 4-[2-[(3R)-1-[(5-fluoro-1,3-thiazol-2-yl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile

4-[2-[(3R)-1-[(5-fluoro-1,3-thiazol-2-yl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile (PubChem CID 172512695) has the molecular formula C21H21F4N3OS and a molecular weight of 439.48 g/mol. Its IUPAC name is 4-[2-[(3R)-1-[(5-fluoro-1,3-thiazol-2-yl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(3R)-1-[(5-fluoro-1,3-thiazol-2-yl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile
PubChem CID172512695
Molecular FormulaC21H21F4N3OS
Molecular Weight439.48 g/mol
Exact Mass439.13
IUPAC Name4-[2-[(3R)-1-[(5-fluoro-1,3-thiazol-2-yl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile
SMILESN#Cc1ccc(CC[C@@]2(C3(C(F)(F)F)CCO3)CCN(Cc3ncc(F)s3)C2)cc1
InChIInChI=1S/C21H21F4N3OS/c22-17-12-27-18(30-17)13-28-9-7-19(14-28,20(8-10-29-20)21(23,24)25)6-5-15-1-3-16(11-26)4-2-15/h1-4,12H,5-10,13-14H2/t19-,20?/m1/s1
InChIKeyMECJSQLGCNARBT-FIWHBWSRSA-N
XLogP4.70
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(3R)-1-[(5-fluoro-1,3-thiazol-2-yl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(3R)-1-[(4-chlorophenyl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]-5-methylsulfonylpyridine
CID 172512462
4-[2-[(3R)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]-3-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]ethyl]benzonitrile
CID 172512404
4-[2-[(3S)-3-(oxetan-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile
CID 174220983
3-[[(3R)-3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]methyl]pyridine-4-carbonitrile
CID 175820952
4-[2-[(3R)-3-(3,3-dimethyloxetan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]ethyl]benzonitrile
CID 172512531
4-[2-[(3S)-1-(2-pyridin-2-ylpropan-2-yl)-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]ethyl]benzonitrile
CID 172512518
4-[2-[(3R)-3-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile
CID 172512703
4-[2-[(3R)-3-(hydroxymethyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolidin-3-yl]ethyl]benzonitrile
CID 172512633
4-[[3-oxo-2-(1,3-thiazol-5-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 155867921
1-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 166253473
[(3S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl]methanol
CID 26405340
4-[[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzonitrile
CID 131640622

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R)-1-[(5-fluoro-1,3-thiazol-2-yl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[(3R)-1-[(5-fluoro-1,3-thiazol-2-yl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile (CID 172512695) is 4-[2-[(3R)-1-[(5-fluoro-1,3-thiazol-2-yl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[(3R)-1-[(5-fluoro-1,3-thiazol-2-yl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[(3R)-1-[(5-fluoro-1,3-thiazol-2-yl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile is N#Cc1ccc(CC[C@@]2(C3(C(F)(F)F)CCO3)CCN(Cc3ncc(F)s3)C2)cc1.
What is the InChIKey of 4-[2-[(3R)-1-[(5-fluoro-1,3-thiazol-2-yl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile?
The InChIKey is MECJSQLGCNARBT-FIWHBWSRSA-N. The full InChI is InChI=1S/C21H21F4N3OS/c22-17-12-27-18(30-17)13-28-9-7-19(14-28,20(8-10-29-20)21(23,24)25)6-5-15-1-3-16(11-26)4-2-15/h1-4,12H,5-10,13-14H2/t19-,20?/m1/s1.
What are the key properties of 4-[2-[(3R)-1-[(5-fluoro-1,3-thiazol-2-yl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile?
4-[2-[(3R)-1-[(5-fluoro-1,3-thiazol-2-yl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile has a molecular weight of 439.48 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R)-1-[(5-fluoro-1,3-thiazol-2-yl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile is sourced from PubChem (CID 172512695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).