5-[4-[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-fluoro-N-methylbenzenesulfonamide

C21H25F4N5O3S — CID 130308282

IUPAC5-[4-[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-fluoro-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(N2CCN(c3ncc(C(C)=O)c(C(F)(F)F)n3)C(C(C)C)C2)ccc1F
InChIInChI=1S/C21H25F4N5O3S/c1-12(2)17-11-29(14-5-6-16(22)18(9-14)34(32,33)26-4)7-8-30(17)20-27-10-15(13(3)31)19(28-20)21(23,24)25/h5-6,9-10,12,17,26H,7-8,11H2,1-4H3
InChIKeySOQBEGNWFKDESJ-UHFFFAOYSA-N
MW503.52 g/mol
LogP3.10
Rot. Bonds6

About 5-[4-[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-fluoro-N-methylbenzenesulfonamide

5-[4-[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-fluoro-N-methylbenzenesulfonamide (PubChem CID 130308282) has the molecular formula C21H25F4N5O3S and a molecular weight of 503.52 g/mol. Its IUPAC name is 5-[4-[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[4-[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-fluoro-N-methylbenzenesulfonamide
PubChem CID130308282
Molecular FormulaC21H25F4N5O3S
Molecular Weight503.52 g/mol
Exact Mass503.16
IUPAC Name5-[4-[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-fluoro-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(N2CCN(c3ncc(C(C)=O)c(C(F)(F)F)n3)C(C(C)C)C2)ccc1F
InChIInChI=1S/C21H25F4N5O3S/c1-12(2)17-11-29(14-5-6-16(22)18(9-14)34(32,33)26-4)7-8-30(17)20-27-10-15(13(3)31)19(28-20)21(23,24)25/h5-6,9-10,12,17,26H,7-8,11H2,1-4H3
InChIKeySOQBEGNWFKDESJ-UHFFFAOYSA-N
XLogP3.10
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(R)-1-(2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-(4-fluorophenyl)piperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl)ethan-1-one
CID 118883434
(R)-3-(3-isopropyl-4-(4-(trifluoromethyl)pyrimidin-2-yl)piperazin-1-yl)benzenesulfonamide
CID 118883441
N-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide
CID 118883457
(R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)pyrimidine
CID 118883496
(R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-N,N-dimethyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 118883566
(R)-4-(3-isopropyl-4-(4-(trifluoromethyl)pyrimidin-2-yl)piperazin-1-yl)-2-(methylsulfonyl)benzamide
CID 137554394
(R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 137554397
(R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine-4-carboxamide
CID 137554399
methyl (R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 137554452
methyl (R)-2-(4-(4-fluoro-3-(N-methylsulfamoyl)phenyl)-2-isopropylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 137554456
ethyl (R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isobutylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 137554457
(R)-2-fluoro-5-(4-(5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl)-3-isopropylpiperazin-1-yl)benzenesulfonamide
CID 137554465

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of 5-[4-[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-fluoro-N-methylbenzenesulfonamide (CID 130308282) is 5-[4-[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 5-[4-[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 5-[4-[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-fluoro-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cc(N2CCN(c3ncc(C(C)=O)c(C(F)(F)F)n3)C(C(C)C)C2)ccc1F.
What is the InChIKey of 5-[4-[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-fluoro-N-methylbenzenesulfonamide?
The InChIKey is SOQBEGNWFKDESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4N5O3S/c1-12(2)17-11-29(14-5-6-16(22)18(9-14)34(32,33)26-4)7-8-30(17)20-27-10-15(13(3)31)19(28-20)21(23,24)25/h5-6,9-10,12,17,26H,7-8,11H2,1-4H3.
What are the key properties of 5-[4-[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-fluoro-N-methylbenzenesulfonamide?
5-[4-[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-fluoro-N-methylbenzenesulfonamide has a molecular weight of 503.52 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 130308282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).