2-[5-[(2R)-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydrothiophen-2-yl]-3,3,3-trifluoro-2-hydroxypropanamide

C20H20F6N4O4S2 — CID 89003412

IUPAC2-[5-[(2R)-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydrothiophen-2-yl]-3,3,3-trifluoro-2-hydroxypropanamide
SMILESC[C@@H]1CN(c2ccc(C#N)cc2C(F)(F)F)CCN1S(=O)(=O)C1=CCC(C(O)(C(N)=O)C(F)(F)F)S1
InChIInChI=1S/C20H20F6N4O4S2/c1-11-10-29(14-3-2-12(9-27)8-13(14)19(21,22)23)6-7-30(11)36(33,34)16-5-4-15(35-16)18(32,17(28)31)20(24,25)26/h2-3,5,8,11,15,32H,4,6-7,10H2,1H3,(H2,28,31)/t11-,15?,18?/m1/s1
InChIKeyKQFWSJASQOIWDE-YSLOOPLJSA-N
MW558.53 g/mol
LogP2.54
Rot. Bonds5

About 2-[5-[(2R)-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydrothiophen-2-yl]-3,3,3-trifluoro-2-hydroxypropanamide

2-[5-[(2R)-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydrothiophen-2-yl]-3,3,3-trifluoro-2-hydroxypropanamide (PubChem CID 89003412) has the molecular formula C20H20F6N4O4S2 and a molecular weight of 558.53 g/mol. Its IUPAC name is 2-[5-[(2R)-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydrothiophen-2-yl]-3,3,3-trifluoro-2-hydroxypropanamide.

Molecular Properties

Compound Name2-[5-[(2R)-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydrothiophen-2-yl]-3,3,3-trifluoro-2-hydroxypropanamide
PubChem CID89003412
Molecular FormulaC20H20F6N4O4S2
Molecular Weight558.53 g/mol
Exact Mass558.08
IUPAC Name2-[5-[(2R)-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydrothiophen-2-yl]-3,3,3-trifluoro-2-hydroxypropanamide
SMILESC[C@@H]1CN(c2ccc(C#N)cc2C(F)(F)F)CCN1S(=O)(=O)C1=CCC(C(O)(C(N)=O)C(F)(F)F)S1
InChIInChI=1S/C20H20F6N4O4S2/c1-11-10-29(14-3-2-12(9-27)8-13(14)19(21,22)23)6-7-30(11)36(33,34)16-5-4-15(35-16)18(32,17(28)31)20(24,25)26/h2-3,5,8,11,15,32H,4,6-7,10H2,1H3,(H2,28,31)/t11-,15?,18?/m1/s1
InChIKeyKQFWSJASQOIWDE-YSLOOPLJSA-N
XLogP2.54
TPSA127.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.53
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2R)-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydrothiophen-2-yl]-3,3,3-trifluoro-2-hydroxypropanamide?
The IUPAC name of 2-[5-[(2R)-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydrothiophen-2-yl]-3,3,3-trifluoro-2-hydroxypropanamide (CID 89003412) is 2-[5-[(2R)-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydrothiophen-2-yl]-3,3,3-trifluoro-2-hydroxypropanamide.
What is the SMILES notation for 2-[5-[(2R)-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydrothiophen-2-yl]-3,3,3-trifluoro-2-hydroxypropanamide?
The canonical SMILES for 2-[5-[(2R)-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydrothiophen-2-yl]-3,3,3-trifluoro-2-hydroxypropanamide is C[C@@H]1CN(c2ccc(C#N)cc2C(F)(F)F)CCN1S(=O)(=O)C1=CCC(C(O)(C(N)=O)C(F)(F)F)S1.
What is the InChIKey of 2-[5-[(2R)-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydrothiophen-2-yl]-3,3,3-trifluoro-2-hydroxypropanamide?
The InChIKey is KQFWSJASQOIWDE-YSLOOPLJSA-N. The full InChI is InChI=1S/C20H20F6N4O4S2/c1-11-10-29(14-3-2-12(9-27)8-13(14)19(21,22)23)6-7-30(11)36(33,34)16-5-4-15(35-16)18(32,17(28)31)20(24,25)26/h2-3,5,8,11,15,32H,4,6-7,10H2,1H3,(H2,28,31)/t11-,15?,18?/m1/s1.
What are the key properties of 2-[5-[(2R)-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydrothiophen-2-yl]-3,3,3-trifluoro-2-hydroxypropanamide?
2-[5-[(2R)-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydrothiophen-2-yl]-3,3,3-trifluoro-2-hydroxypropanamide has a molecular weight of 558.53 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2R)-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2,3-dihydrothiophen-2-yl]-3,3,3-trifluoro-2-hydroxypropanamide is sourced from PubChem (CID 89003412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).