2,2,2-trifluoro-N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide

C16H16F6N6O3S2 — CID 169183781

IUPAC2,2,2-trifluoro-N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide
SMILESCS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnc(NC(=O)C(F)(F)F)s3)n2)CC1
InChIInChI=1S/C16H16F6N6O3S2/c1-33(30,31)28-4-2-8(3-5-28)25-13-23-6-9(15(17,18)19)11(26-13)10-7-24-14(32-10)27-12(29)16(20,21)22/h6-8H,2-5H2,1H3,(H,23,25,26)(H,24,27,29)
InChIKeyXGIYQNOKBYGHBK-UHFFFAOYSA-N
MW518.47 g/mol
LogP2.96
Rot. Bonds5

About 2,2,2-trifluoro-N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide

2,2,2-trifluoro-N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide (PubChem CID 169183781) has the molecular formula C16H16F6N6O3S2 and a molecular weight of 518.47 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide
PubChem CID169183781
Molecular FormulaC16H16F6N6O3S2
Molecular Weight518.47 g/mol
Exact Mass518.06
IUPAC Name2,2,2-trifluoro-N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide
SMILESCS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnc(NC(=O)C(F)(F)F)s3)n2)CC1
InChIInChI=1S/C16H16F6N6O3S2/c1-33(30,31)28-4-2-8(3-5-28)25-13-23-6-9(15(17,18)19)11(26-13)10-7-24-14(32-10)27-12(29)16(20,21)22/h6-8H,2-5H2,1H3,(H,23,25,26)(H,24,27,29)
InChIKeyXGIYQNOKBYGHBK-UHFFFAOYSA-N
XLogP2.96
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate
CID 169183665
N-ethyl-5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 169183740
5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine
CID 169183655
4-(2-cyclopentyloxy-1,3-thiazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 169183670
3-methyl-4-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzaldehyde
CID 169183691
2,2,2-trifluoro-1-[3-isocyano-5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]ethanol
CID 171468998
N-ethyl-4-[[4-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide
CID 169183627
5-methyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 169025873
N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine
CID 171468969
5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-4-(2-propan-2-yl-1,3-thiazol-5-yl)pyrimidin-2-amine
CID 164588471
N-[1-[methylidene-oxo-(1-prop-1-en-2-ylpiperidin-4-yl)-λ6-sulfanyl]piperidin-4-yl]-4-(2-propan-2-yl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 169183768
[5-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol
CID 167193691

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide (CID 169183781) is 2,2,2-trifluoro-N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide is CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnc(NC(=O)C(F)(F)F)s3)n2)CC1.
What is the InChIKey of 2,2,2-trifluoro-N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is XGIYQNOKBYGHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6N6O3S2/c1-33(30,31)28-4-2-8(3-5-28)25-13-23-6-9(15(17,18)19)11(26-13)10-7-24-14(32-10)27-12(29)16(20,21)22/h6-8H,2-5H2,1H3,(H,23,25,26)(H,24,27,29).
What are the key properties of 2,2,2-trifluoro-N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide?
2,2,2-trifluoro-N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 518.47 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 169183781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).