(2S)-N-[(1S)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid

C26H29F3N4O5S — CID 42640979

About (2S)-N-[(1S)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-N-[(1S)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 42640979) has the molecular formula C26H29F3N4O5S and a molecular weight of 566.60 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 42640979
• Molecular Formula: C26H29F3N4O5S
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.18
• IUPAC Name: (2S)-N-[(1S)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: N#C[C@H](Cc1ccc(-c2ccc(S(=O)(=O)N3CCC3)cc2)cc1)NC(=O)[C@@H]1CCCCN1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H28N4O3S.C2HF3O2/c25-17-21(27-24(29)23-4-1-2-13-26-23)16-18-5-7-19(8-6-18)20-9-11-22(12-10-20)32(30,31)28-14-3-15-28;3-2(4,5)1(6)7/h5-12,21,23,26H,1-4,13-16H2,(H,27,29);(H,6,7)/t21-,23-;/m0./s1
• InChIKey: IUIPBJJECANOBX-IUQUCOCYSA-N
• XLogP: 3.07
• TPSA: 139.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.60
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-N-[(1S)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 42640979) is (2S)-N-[(1S)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-N-[(1S)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-N-[(1S)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is N#C[C@H](Cc1ccc(-c2ccc(S(=O)(=O)N3CCC3)cc2)cc1)NC(=O)[C@@H]1CCCCN1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-N-[(1S)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is IUIPBJJECANOBX-IUQUCOCYSA-N. The full InChI is InChI=1S/C24H28N4O3S.C2HF3O2/c25-17-21(27-24(29)23-4-1-2-13-26-23)16-18-5-7-19(8-6-18)20-9-11-22(12-10-20)32(30,31)28-14-3-15-28;3-2(4,5)1(6)7/h5-12,21,23,26H,1-4,13-16H2,(H,27,29);(H,6,7)/t21-,23-;/m0./s1.

What are the key properties of (2S)-N-[(1S)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?

(2S)-N-[(1S)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 566.60 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 42640979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).