5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole

C17H18F4N2S — CID 151823507

IUPAC5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESC[C@@H]1CC[C@@H](C)N1Cc1scnc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H18F4N2S/c1-10-3-4-11(2)23(10)8-15-16(22-9-24-15)12-5-13(17(19,20)21)7-14(18)6-12/h5-7,9-11H,3-4,8H2,1-2H3/t10-,11-/m1/s1
InChIKeySDCQRJLXFKTPFR-GHMZBOCLSA-N
MW358.40 g/mol
LogP5.34
Rot. Bonds3

About 5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole

5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 151823507) has the molecular formula C17H18F4N2S and a molecular weight of 358.40 g/mol. Its IUPAC name is 5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID151823507
Molecular FormulaC17H18F4N2S
Molecular Weight358.40 g/mol
Exact Mass358.11
IUPAC Name5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESC[C@@H]1CC[C@@H](C)N1Cc1scnc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H18F4N2S/c1-10-3-4-11(2)23(10)8-15-16(22-9-24-15)12-5-13(17(19,20)21)7-14(18)6-12/h5-7,9-11H,3-4,8H2,1-2H3/t10-,11-/m1/s1
InChIKeySDCQRJLXFKTPFR-GHMZBOCLSA-N
XLogP5.34
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.40
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 126741263
N-[5-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 129016535
3-[4-[6-[[5-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 158958302
3-[4-[6-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 130254100
2-[4-[5-[[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid
CID 162005329
1-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-methoxypiperidine-4-carboxylic acid
CID 130253961
3-[4-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 131999356
N-(6-chloro-5-fluoro-2-methylpyrimidin-4-yl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine
CID 130234335
5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 129016603
2-[1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid;methane
CID 158168850
5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 118636375
3-[[(3S)-1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]-methylamino]propanoic acid;methane
CID 160930003

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole (CID 151823507) is 5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole is C[C@@H]1CC[C@@H](C)N1Cc1scnc1-c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is SDCQRJLXFKTPFR-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H18F4N2S/c1-10-3-4-11(2)23(10)8-15-16(22-9-24-15)12-5-13(17(19,20)21)7-14(18)6-12/h5-7,9-11H,3-4,8H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of 5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole?
5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 358.40 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 151823507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).