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

C22H22F3N3O3S — CID 67268128

IUPAC[(2S)-2-[[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCc1cscc1-c1ccc(C[C@@H](C#N)NC(=O)[C@@H]2CCCCN2OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H22F3N3O3S/c1-14-12-32-13-18(14)16-7-5-15(6-8-16)10-17(11-26)27-20(29)19-4-2-3-9-28(19)31-21(30)22(23,24)25/h5-8,12-13,17,19H,2-4,9-10H2,1H3,(H,27,29)/t17-,19-/m0/s1
InChIKeyPYMWWOFGWQLIGE-HKUYNNGSSA-N
MW465.50 g/mol
LogP4.15
Rot. Bonds6

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

[(2S)-2-[[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67268128) has the molecular formula C22H22F3N3O3S and a molecular weight of 465.50 g/mol. Its IUPAC name is [(2S)-2-[[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-2-[[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID67268128
Molecular FormulaC22H22F3N3O3S
Molecular Weight465.50 g/mol
Exact Mass465.13
IUPAC Name[(2S)-2-[[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCc1cscc1-c1ccc(C[C@@H](C#N)NC(=O)[C@@H]2CCCCN2OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H22F3N3O3S/c1-14-12-32-13-18(14)16-7-5-15(6-8-16)10-17(11-26)27-20(29)19-4-2-3-9-28(19)31-21(30)22(23,24)25/h5-8,12-13,17,19H,2-4,9-10H2,1H3,(H,27,29)/t17-,19-/m0/s1
InChIKeyPYMWWOFGWQLIGE-HKUYNNGSSA-N
XLogP4.15
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-2-[[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate (CID 67268128) is [(2S)-2-[[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-2-[[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-2-[[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate is Cc1cscc1-c1ccc(C[C@@H](C#N)NC(=O)[C@@H]2CCCCN2OC(=O)C(F)(F)F)cc1.
What is the InChIKey of [(2S)-2-[[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is PYMWWOFGWQLIGE-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H22F3N3O3S/c1-14-12-32-13-18(14)16-7-5-15(6-8-16)10-17(11-26)27-20(29)19-4-2-3-9-28(19)31-21(30)22(23,24)25/h5-8,12-13,17,19H,2-4,9-10H2,1H3,(H,27,29)/t17-,19-/m0/s1.
What are the key properties of [(2S)-2-[[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
[(2S)-2-[[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 465.50 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67268128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).