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

C23H23F3N4O3 — CID 67269015

IUPAC[(2S)-2-[[(1S)-1-cyano-2-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCc1ncccc1-c1ccc(C[C@@H](C#N)NC(=O)[C@@H]2CCCCN2OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C23H23F3N4O3/c1-15-19(5-4-11-28-15)17-9-7-16(8-10-17)13-18(14-27)29-21(31)20-6-2-3-12-30(20)33-22(32)23(24,25)26/h4-5,7-11,18,20H,2-3,6,12-13H2,1H3,(H,29,31)/t18-,20-/m0/s1
InChIKeyOAYNUSHEKORMNV-ICSRJNTNSA-N
MW460.46 g/mol
LogP3.48
Rot. Bonds6

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

[(2S)-2-[[(1S)-1-cyano-2-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67269015) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is [(2S)-2-[[(1S)-1-cyano-2-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-2-[[(1S)-1-cyano-2-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID67269015
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name[(2S)-2-[[(1S)-1-cyano-2-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCc1ncccc1-c1ccc(C[C@@H](C#N)NC(=O)[C@@H]2CCCCN2OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C23H23F3N4O3/c1-15-19(5-4-11-28-15)17-9-7-16(8-10-17)13-18(14-27)29-21(31)20-6-2-3-12-30(20)33-22(32)23(24,25)26/h4-5,7-11,18,20H,2-3,6,12-13H2,1H3,(H,29,31)/t18-,20-/m0/s1
InChIKeyOAYNUSHEKORMNV-ICSRJNTNSA-N
XLogP3.48
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.48
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-(2-methyl-3-pyridinyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-2-[[(1S)-1-cyano-2-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate (CID 67269015) is [(2S)-2-[[(1S)-1-cyano-2-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-2-[[(1S)-1-cyano-2-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-2-[[(1S)-1-cyano-2-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate is Cc1ncccc1-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-(2-methyl-3-pyridinyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is OAYNUSHEKORMNV-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-15-19(5-4-11-28-15)17-9-7-16(8-10-17)13-18(14-27)29-21(31)20-6-2-3-12-30(20)33-22(32)23(24,25)26/h4-5,7-11,18,20H,2-3,6,12-13H2,1H3,(H,29,31)/t18-,20-/m0/s1.
What are the key properties of [(2S)-2-[[(1S)-1-cyano-2-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
[(2S)-2-[[(1S)-1-cyano-2-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 460.46 g/mol, XLogP of 3.48, 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-(2-methyl-3-pyridinyl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67269015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).