[(2S)-2-[[(2R)-2-cyano-2-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate

C25H27F3N4O5S — CID 67055009

IUPAC[(2S)-2-[[(2R)-2-cyano-2-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)NCc1cccc(-c2ccc([C@@H](C#N)CNC(=O)[C@@H]3CCCCN3OC(=O)C(F)(F)F)cc2)c1
InChIInChI=1S/C25H27F3N4O5S/c1-38(35,36)31-15-17-5-4-6-20(13-17)18-8-10-19(11-9-18)21(14-29)16-30-23(33)22-7-2-3-12-32(22)37-24(34)25(26,27)28/h4-6,8-11,13,21-22,31H,2-3,7,12,15-16H2,1H3,(H,30,33)/t21-,22-/m0/s1
InChIKeyKZWALRSHPNTRGK-VXKWHMMOSA-N
MW552.58 g/mol
LogP3.00
Rot. Bonds9

About [(2S)-2-[[(2R)-2-cyano-2-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate

[(2S)-2-[[(2R)-2-cyano-2-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67055009) has the molecular formula C25H27F3N4O5S and a molecular weight of 552.58 g/mol. Its IUPAC name is [(2S)-2-[[(2R)-2-cyano-2-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-2-[[(2R)-2-cyano-2-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID67055009
Molecular FormulaC25H27F3N4O5S
Molecular Weight552.58 g/mol
Exact Mass552.17
IUPAC Name[(2S)-2-[[(2R)-2-cyano-2-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)NCc1cccc(-c2ccc([C@@H](C#N)CNC(=O)[C@@H]3CCCCN3OC(=O)C(F)(F)F)cc2)c1
InChIInChI=1S/C25H27F3N4O5S/c1-38(35,36)31-15-17-5-4-6-20(13-17)18-8-10-19(11-9-18)21(14-29)16-30-23(33)22-7-2-3-12-32(22)37-24(34)25(26,27)28/h4-6,8-11,13,21-22,31H,2-3,7,12,15-16H2,1H3,(H,30,33)/t21-,22-/m0/s1
InChIKeyKZWALRSHPNTRGK-VXKWHMMOSA-N
XLogP3.00
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.58
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2R)-2-cyano-2-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-2-[[(2R)-2-cyano-2-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate (CID 67055009) is [(2S)-2-[[(2R)-2-cyano-2-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-2-[[(2R)-2-cyano-2-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-2-[[(2R)-2-cyano-2-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate is CS(=O)(=O)NCc1cccc(-c2ccc([C@@H](C#N)CNC(=O)[C@@H]3CCCCN3OC(=O)C(F)(F)F)cc2)c1.
What is the InChIKey of [(2S)-2-[[(2R)-2-cyano-2-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is KZWALRSHPNTRGK-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H27F3N4O5S/c1-38(35,36)31-15-17-5-4-6-20(13-17)18-8-10-19(11-9-18)21(14-29)16-30-23(33)22-7-2-3-12-32(22)37-24(34)25(26,27)28/h4-6,8-11,13,21-22,31H,2-3,7,12,15-16H2,1H3,(H,30,33)/t21-,22-/m0/s1.
What are the key properties of [(2S)-2-[[(2R)-2-cyano-2-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
[(2S)-2-[[(2R)-2-cyano-2-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 552.58 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2R)-2-cyano-2-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67055009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).