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

C29H32F3N5O4 — CID 67054975

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

[(2S)-2-[[(1S)-1-cyano-2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67054975) has the molecular formula C29H32F3N5O4 and a molecular weight of 571.60 g/mol. Its IUPAC name is [(2S)-2-[[(1S)-1-cyano-2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2S)-2-[[(1S)-1-cyano-2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 67054975
• Molecular Formula: C29H32F3N5O4
• Molecular Weight: 571.60 g/mol
• Exact Mass: 571.24
• IUPAC Name: [(2S)-2-[[(1S)-1-cyano-2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
• SMILES: CN1CCN(C(=O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CCCCN4OC(=O)C(F)(F)F)cc3)cc2)CC1
• InChI: InChI=1S/C29H32F3N5O4/c1-35-14-16-36(17-15-35)27(39)23-11-9-22(10-12-23)21-7-5-20(6-8-21)18-24(19-33)34-26(38)25-4-2-3-13-37(25)41-28(40)29(30,31)32/h5-12,24-25H,2-4,13-18H2,1H3,(H,34,38)/t24-,25-/m0/s1
• InChIKey: HSCJGGJNMYORET-DQEYMECFSA-N
• XLogP: 3.17
• TPSA: 105.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.60
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(1S)-1-cyano-2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(2S)-2-[[(1S)-1-cyano-2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate (CID 67054975) is [(2S)-2-[[(1S)-1-cyano-2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(2S)-2-[[(1S)-1-cyano-2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(2S)-2-[[(1S)-1-cyano-2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate is CN1CCN(C(=O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CCCCN4OC(=O)C(F)(F)F)cc3)cc2)CC1.

What is the InChIKey of [(2S)-2-[[(1S)-1-cyano-2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is HSCJGGJNMYORET-DQEYMECFSA-N. The full InChI is InChI=1S/C29H32F3N5O4/c1-35-14-16-36(17-15-35)27(39)23-11-9-22(10-12-23)21-7-5-20(6-8-21)18-24(19-33)34-26(38)25-4-2-3-13-37(25)41-28(40)29(30,31)32/h5-12,24-25H,2-4,13-18H2,1H3,(H,34,38)/t24-,25-/m0/s1.

What are the key properties of [(2S)-2-[[(1S)-1-cyano-2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?

[(2S)-2-[[(1S)-1-cyano-2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 571.60 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(1S)-1-cyano-2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67054975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).