(2S)-N-[(3S)-6-oxo-1-phenyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid

C23H25F6N5O4S — CID 173339504

About (2S)-N-[(3S)-6-oxo-1-phenyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-N-[(3S)-6-oxo-1-phenyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 173339504) has the molecular formula C23H25F6N5O4S and a molecular weight of 581.54 g/mol. Its IUPAC name is (2S)-N-[(3S)-6-oxo-1-phenyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-6-oxo-1-phenyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 173339504
• Molecular Formula: C23H25F6N5O4S
• Molecular Weight: 581.54 g/mol
• Exact Mass: 581.15
• IUPAC Name: (2S)-N-[(3S)-6-oxo-1-phenyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(C=C[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCCN1)Nc1nnc(C(F)(F)F)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H24F3N5O2S.C2HF3O2/c22-21(23,24)19-28-29-20(32-19)27-17(30)12-11-15(10-9-14-6-2-1-3-7-14)26-18(31)16-8-4-5-13-25-16;3-2(4,5)1(6)7/h1-3,6-7,11-12,15-16,25H,4-5,8-10,13H2,(H,26,31)(H,27,29,30);(H,6,7)/t15-,16-;/m0./s1
• InChIKey: JKBPBDGMQARWTI-MOGJOVFKSA-N
• XLogP: 3.94
• TPSA: 133.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.54
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-6-oxo-1-phenyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-N-[(3S)-6-oxo-1-phenyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 173339504) is (2S)-N-[(3S)-6-oxo-1-phenyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-N-[(3S)-6-oxo-1-phenyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-N-[(3S)-6-oxo-1-phenyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(C=C[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCCN1)Nc1nnc(C(F)(F)F)s1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-N-[(3S)-6-oxo-1-phenyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is JKBPBDGMQARWTI-MOGJOVFKSA-N. The full InChI is InChI=1S/C21H24F3N5O2S.C2HF3O2/c22-21(23,24)19-28-29-20(32-19)27-17(30)12-11-15(10-9-14-6-2-1-3-7-14)26-18(31)16-8-4-5-13-25-16;3-2(4,5)1(6)7/h1-3,6-7,11-12,15-16,25H,4-5,8-10,13H2,(H,26,31)(H,27,29,30);(H,6,7)/t15-,16-;/m0./s1.

What are the key properties of (2S)-N-[(3S)-6-oxo-1-phenyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?

(2S)-N-[(3S)-6-oxo-1-phenyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 581.54 g/mol, XLogP of 3.94, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-6-oxo-1-phenyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173339504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).