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

C19H21F4N3OS — CID 129016535

IUPACN-[5-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(-c2cc(F)cc(C(F)(F)F)c2)c(CN2[C@H](C)CC[C@@H]2C)s1
InChIInChI=1S/C19H21F4N3OS/c1-10-4-5-11(2)26(10)9-16-17(25-18(28-16)24-12(3)27)13-6-14(19(21,22)23)8-15(20)7-13/h6-8,10-11H,4-5,9H2,1-3H3,(H,24,25,27)/t10-,11+
InChIKeyLUQLMOCMNVUHHF-PHIMTYICSA-N
MW415.46 g/mol
LogP5.30
Rot. Bonds4

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

N-[5-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 129016535) has the molecular formula C19H21F4N3OS and a molecular weight of 415.46 g/mol. Its IUPAC name is N-[5-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
PubChem CID129016535
Molecular FormulaC19H21F4N3OS
Molecular Weight415.46 g/mol
Exact Mass415.13
IUPAC NameN-[5-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(-c2cc(F)cc(C(F)(F)F)c2)c(CN2[C@H](C)CC[C@@H]2C)s1
InChIInChI=1S/C19H21F4N3OS/c1-10-4-5-11(2)26(10)9-16-17(25-18(28-16)24-12(3)27)13-6-14(19(21,22)23)8-15(20)7-13/h6-8,10-11H,4-5,9H2,1-3H3,(H,24,25,27)/t10-,11+
InChIKeyLUQLMOCMNVUHHF-PHIMTYICSA-N
XLogP5.30
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[[ethyl(methyl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 131996935
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
5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole
CID 151823507
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
N-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 129016624
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-[[(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
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
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
tert-butyl (3S)-4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazine-1-carboxylate
CID 129016467
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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide (CID 129016535) is N-[5-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(-c2cc(F)cc(C(F)(F)F)c2)c(CN2[C@H](C)CC[C@@H]2C)s1.
What is the InChIKey of N-[5-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is LUQLMOCMNVUHHF-PHIMTYICSA-N. The full InChI is InChI=1S/C19H21F4N3OS/c1-10-4-5-11(2)26(10)9-16-17(25-18(28-16)24-12(3)27)13-6-14(19(21,22)23)8-15(20)7-13/h6-8,10-11H,4-5,9H2,1-3H3,(H,24,25,27)/t10-,11+.
What are the key properties of N-[5-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 415.46 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 129016535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).