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

C17H19F4N3S — CID 126741263

IUPAC5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESC[C@@H]1CC[C@@H](C)N1Cc1sc(N)nc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H19F4N3S/c1-9-3-4-10(2)24(9)8-14-15(23-16(22)25-14)11-5-12(17(19,20)21)7-13(18)6-11/h5-7,9-10H,3-4,8H2,1-2H3,(H2,22,23)/t9-,10-/m1/s1
InChIKeyIOIMAUTWPUNAMX-NXEZZACHSA-N
MW373.42 g/mol
LogP4.92
Rot. Bonds3

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

5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (PubChem CID 126741263) has the molecular formula C17H19F4N3S and a molecular weight of 373.42 g/mol. Its IUPAC name is 5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
PubChem CID126741263
Molecular FormulaC17H19F4N3S
Molecular Weight373.42 g/mol
Exact Mass373.12
IUPAC Name5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESC[C@@H]1CC[C@@H](C)N1Cc1sc(N)nc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H19F4N3S/c1-9-3-4-10(2)24(9)8-14-15(23-16(22)25-14)11-5-12(17(19,20)21)7-13(18)6-11/h5-7,9-10H,3-4,8H2,1-2H3,(H2,22,23)/t9-,10-/m1/s1
InChIKeyIOIMAUTWPUNAMX-NXEZZACHSA-N
XLogP4.92
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-thiazol-2-amine?
The IUPAC name of 5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (CID 126741263) is 5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is C[C@@H]1CC[C@@H](C)N1Cc1sc(N)nc1-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-thiazol-2-amine?
The InChIKey is IOIMAUTWPUNAMX-NXEZZACHSA-N. The full InChI is InChI=1S/C17H19F4N3S/c1-9-3-4-10(2)24(9)8-14-15(23-16(22)25-14)11-5-12(17(19,20)21)7-13(18)6-11/h5-7,9-10H,3-4,8H2,1-2H3,(H2,22,23)/t9-,10-/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-thiazol-2-amine?
5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 373.42 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-thiazol-2-amine is sourced from PubChem (CID 126741263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).