N-[(2S)-1-(4,4-difluoro-3-oxopiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide

C28H29F3N6O3 — CID 156548914

About N-[(2S)-1-(4,4-difluoro-3-oxopiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide

N-[(2S)-1-(4,4-difluoro-3-oxopiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide (PubChem CID 156548914) has the molecular formula C28H29F3N6O3 and a molecular weight of 554.57 g/mol. Its IUPAC name is N-[(2S)-1-(4,4-difluoro-3-oxopiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(4,4-difluoro-3-oxopiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
• PubChem CID: 156548914
• Molecular Formula: C28H29F3N6O3
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.23
• IUPAC Name: N-[(2S)-1-(4,4-difluoro-3-oxopiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
• SMILES: O=C(N[C@@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCC(F)(F)C(=O)C1)c1ccc(-n2ccnn2)cc1
• InChI: InChI=1S/C28H29F3N6O3/c29-20-7-3-18(4-8-20)22-16-24(22)32-12-1-2-23(27(40)36-14-11-28(30,31)25(38)17-36)34-26(39)19-5-9-21(10-6-19)37-15-13-33-35-37/h3-10,13,15,22-24,32H,1-2,11-12,14,16-17H2,(H,34,39)/t22-,23-,24+/m0/s1
• InChIKey: CQVZETNZNVNASR-KMDXXIMOSA-N
• XLogP: 2.87
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4,4-difluoro-3-oxopiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

The IUPAC name of N-[(2S)-1-(4,4-difluoro-3-oxopiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide (CID 156548914) is N-[(2S)-1-(4,4-difluoro-3-oxopiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide.

What is the SMILES notation for N-[(2S)-1-(4,4-difluoro-3-oxopiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

The canonical SMILES for N-[(2S)-1-(4,4-difluoro-3-oxopiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide is O=C(N[C@@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCC(F)(F)C(=O)C1)c1ccc(-n2ccnn2)cc1.

What is the InChIKey of N-[(2S)-1-(4,4-difluoro-3-oxopiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

The InChIKey is CQVZETNZNVNASR-KMDXXIMOSA-N. The full InChI is InChI=1S/C28H29F3N6O3/c29-20-7-3-18(4-8-20)22-16-24(22)32-12-1-2-23(27(40)36-14-11-28(30,31)25(38)17-36)34-26(39)19-5-9-21(10-6-19)37-15-13-33-35-37/h3-10,13,15,22-24,32H,1-2,11-12,14,16-17H2,(H,34,39)/t22-,23-,24+/m0/s1.

What are the key properties of N-[(2S)-1-(4,4-difluoro-3-oxopiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

N-[(2S)-1-(4,4-difluoro-3-oxopiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide has a molecular weight of 554.57 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(4,4-difluoro-3-oxopiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide is sourced from PubChem (CID 156548914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).